CID 69461

2-(carboxymethoxy)benzoic acid

Structural Information

Molecular Formula
C9H8O5
SMILES
C1=CC=C(C(=C1)C(=O)O)OCC(=O)O
InChI
InChI=1S/C9H8O5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
JLLXSRLEXBECPY-UHFFFAOYSA-N
Compound name
2-(carboxymethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

390
Patents

196.03717 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04445 137.3
[M+Na]+ 219.02639 144.5
[M-H]- 195.02989 138.5
[M+NH4]+ 214.07099 155.0
[M+K]+ 235.00033 143.3
[M+H-H2O]+ 179.03443 131.7
[M+HCOO]- 241.03537 158.4
[M+CH3COO]- 255.05102 177.7
[M+Na-2H]- 217.01184 141.5
[M]+ 196.03662 138.4
[M]- 196.03772 138.4
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