Metabolite N-isopropylterephthalamic acid

Name

N-isopropylterephthalamic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

W6LXS5VI5Z

CAS number

Not Available

Weight

Average: 207.2258
Monoisotopic: 207.089543287

Chemical Formula

C₁₁H₁₃NO₃

InChI Key

PRCGIFCKPACTDG-UHFFFAOYSA-N

InChI

InChI=1S/C11H13NO3/c1-7(2)12-10(13)8-3-5-9(6-4-8)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)

IUPAC Name

4-[(propan-2-yl)carbamoyl]benzoic acid

SMILES

CC(C)NC(=O)C1=CC=C(C=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0002-2900000000-eb68c44121ed5b519c31
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2970000000-c21679e4738447f79406
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-3ce441538ccb7882229c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9420000000-7eba91edb92c83bf5bbf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-0900000000-ea680f7a0fa67c428e79
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-1fafcf1f35cd58bc1776
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-9600000000-a2137c6ade65f33a9be7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.2752468	predicted	DarkChem Lite v0.1.0
[M-H]-	159.3472468	predicted	DarkChem Lite v0.1.0
[M-H]-	145.95615	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.4254468	predicted	DarkChem Lite v0.1.0
[M+H]+	159.5418468	predicted	DarkChem Lite v0.1.0
[M+H]+	148.50877	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.3361468	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.1839468	predicted	DarkChem Lite v0.1.0
[M+Na]+	157.07408	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties