CID 2760253

2-((3-oxocyclohex-1-enyl)amino)benzoic acid

Structural Information

Molecular Formula
C13H13NO3
SMILES
C1CC(=CC(=O)C1)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H13NO3/c15-10-5-3-4-9(8-10)14-12-7-2-1-6-11(12)13(16)17/h1-2,6-8,14H,3-5H2,(H,16,17)
InChIKey
YFMAYMKMNUQNBC-UHFFFAOYSA-N
Compound name
2-[(3-oxocyclohexen-1-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.08954 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.096816 149.3
[M+Na]+ 254.078758 155.0
[M-H]- 230.082264 154.5
[M+NH4]+ 249.123363 165.8
[M+K]+ 270.052698 151.8
[M+H-H2O]+ 214.086800 142.2
[M+HCOO]- 276.087741 170.7
[M+CH3COO]- 290.103391 189.8
[M+Na-2H]- 252.064206 153.3
[M]+ 231.08899142 145.7
[M]- 231.09008858 145.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.