CID 43396402

2-[(4-isopropylanilino)carbonyl]benzoic acid

Structural Information

Molecular Formula

C₁₇H₁₇NO₃

SMILES

CC(C)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C17H17NO3/c1-11(2)12-7-9-13(10-8-12)18-16(19)14-5-3-4-6-15(14)17(20)21/h3-11H,1-2H3,(H,18,19)(H,20,21)

InChIKey

YJSINRLZEAJBFC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 283.12085 Da
Monoisotopic Mass: 3.7
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]+	284.128126	165.6
[M+Na]+	306.110068	171.0
[M-H]-	282.113574	171.0
[M+NH4]+	301.154673	180.0
[M+K]+	322.084008	167.7
[M+H-H2O]+	266.118110	157.9
[M+HCOO]-	328.119051	186.5
[M+CH3COO]-	342.134701	202.4
[M+Na-2H]-	304.095516	166.9
[M]+	283.12030142	164.9
[M]-	283.12139858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe