CID 854054

4-(2-carboxyethyl)benzoic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
C1=CC(=CC=C1CCC(=O)O)C(=O)O
InChI
InChI=1S/C10H10O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12)(H,13,14)
InChIKey
QSPCOYVUYYFWAU-UHFFFAOYSA-N
Compound name
4-(2-carboxyethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

210
Patents

194.0579 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06518 140.5
[M+Na]+ 217.04712 151.1
[M+NH4]+ 212.09172 146.8
[M+K]+ 233.02106 147.2
[M-H]- 193.05062 139.9
[M+Na-2H]- 215.03257 144.8
[M]+ 194.05735 141.5
[M]- 194.05845 141.5
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