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]+ 232.09682 149.3
[M+Na]+ 254.07876 155.0
[M-H]- 230.08226 154.5
[M+NH4]+ 249.12336 165.8
[M+K]+ 270.05270 151.8
[M+H-H2O]+ 214.08680 142.2
[M+HCOO]- 276.08774 170.7
[M+CH3COO]- 290.10339 189.8
[M+Na-2H]- 252.06421 153.3
[M]+ 231.08899 145.7
[M]- 231.09009 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.