CID 2136

Amfenac sodium

Structural Information

Molecular Formula
C15H13NO3
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)O
InChI
InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)
InChIKey
SOYCMDCMZDHQFP-UHFFFAOYSA-N
Compound name
2-(2-amino-3-benzoylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

55
References

7374
Patents

255.08954 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.09682 157.8
[M+Na]+ 278.07876 170.1
[M+NH4]+ 273.12336 164.7
[M+K]+ 294.05270 164.5
[M-H]- 254.08226 161.1
[M+Na-2H]- 276.06421 165.1
[M]+ 255.08899 160.3
[M]- 255.09009 160.3
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

patents stripe