CID 69903

N-isopropylterephthalamic acid

Structural Information

Molecular Formula

C₁₁H₁₃NO₃

SMILES

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

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)

InChIKey

PRCGIFCKPACTDG-UHFFFAOYSA-N

Compound name

4-(propan-2-ylcarbamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 16
Patents: 207.08954 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	208.096816	145.2
[M+Na]+	230.078758	151.1
[M-H]-	206.082264	147.6
[M+NH4]+	225.123363	163.0
[M+K]+	246.052698	149.7
[M+H-H2O]+	190.086800	139.2
[M+HCOO]-	252.087741	166.7
[M+CH3COO]-	266.103391	187.2
[M+Na-2H]-	228.064206	147.7
[M]+	207.08899142	144.5
[M]-	207.09008858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe