CID 226294

3-(2-carboxyphenyl)propionic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
C1=CC=C(C(=C1)CCC(=O)O)C(=O)O
InChI
InChI=1S/C10H10O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey
VEEXBQLWMFMATJ-UHFFFAOYSA-N
Compound name
2-(2-carboxyethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

194.0579 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06518 139.3
[M+Na]+ 217.04712 146.2
[M-H]- 193.05062 140.4
[M+NH4]+ 212.09172 157.2
[M+K]+ 233.02106 144.2
[M+H-H2O]+ 177.05516 133.9
[M+HCOO]- 239.05610 159.9
[M+CH3COO]- 253.07175 178.5
[M+Na-2H]- 215.03257 142.9
[M]+ 194.05735 139.3
[M]- 194.05845 139.3
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