CID 44398682

3-(1-carboxyethyl)benzoic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
CC(C1=CC(=CC=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C10H10O4/c1-6(9(11)12)7-3-2-4-8(5-7)10(13)14/h2-6H,1H3,(H,11,12)(H,13,14)
InChIKey
RIXOZEBXQQUHQW-UHFFFAOYSA-N
Compound name
3-(1-carboxyethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

194.0579 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06518 139.2
[M+Na]+ 217.04712 145.8
[M-H]- 193.05062 140.3
[M+NH4]+ 212.09172 156.9
[M+K]+ 233.02106 144.4
[M+H-H2O]+ 177.05516 133.8
[M+HCOO]- 239.05610 158.7
[M+CH3COO]- 253.07175 179.5
[M+Na-2H]- 215.03257 141.5
[M]+ 194.05735 138.5
[M]- 194.05845 138.5
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