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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12813 165.6
[M+Na]+ 306.11007 171.0
[M-H]- 282.11357 171.0
[M+NH4]+ 301.15467 180.0
[M+K]+ 322.08401 167.7
[M+H-H2O]+ 266.11811 157.9
[M+HCOO]- 328.11905 186.5
[M+CH3COO]- 342.13470 202.4
[M+Na-2H]- 304.09552 166.9
[M]+ 283.12030 164.9
[M]- 283.12140 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe