CID 29788

19806-17-8

Structural Information

Molecular Formula
C10H10O4
SMILES
C1=CC(=CC(=C1)CC(=O)O)CC(=O)O
InChI
InChI=1S/C10H10O4/c11-9(12)5-7-2-1-3-8(4-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey
GDYYIJNDPMFMTB-UHFFFAOYSA-N
Compound name
2-[3-(carboxymethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

2903
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 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