Metabolite 4,4'-methanol-bisbenzonitrile

Name

4,4'-methanol-bisbenzonitrile

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3WEU2JKQ13

CAS number

Not Available

Weight

Average: 234.2527
Monoisotopic: 234.079312952

Chemical Formula

C₁₅H₁₀N₂O

InChI Key

JNJWXPZHWUOYRZ-UHFFFAOYSA-N

InChI

InChI=1S/C15H10N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8,15,18H

IUPAC Name

4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile

SMILES

OC(C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00lr-6790000000-4d92d66d15bcd1855a13
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-600db88bb27c35d8b340
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0290000000-cf8cc0b4058899934e78
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-28209e2ff6f50a713de2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0390000000-bb6eb329e695efae6311
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0920000000-44d17c688cd3ce44b5d3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-1900000000-8b08f63376ebb869553e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.1789828	predicted	DarkChem Lite v0.1.0
[M-H]-	170.6115828	predicted	DarkChem Lite v0.1.0
[M-H]-	152.85258	predicted	DeepCCS 1.0 (2019)
[M+H]+	171.0799828	predicted	DarkChem Lite v0.1.0
[M+H]+	170.6953828	predicted	DarkChem Lite v0.1.0
[M+H]+	155.21057	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.6954828	predicted	DarkChem Lite v0.1.0
[M+Na]+	170.6251828	predicted	DarkChem Lite v0.1.0
[M+Na]+	161.30373	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties