CID 220005

4-(carboxymethyl)benzoic acid

Structural Information

Molecular Formula
C9H8O4
SMILES
C1=CC(=CC=C1CC(=O)O)C(=O)O
InChI
InChI=1S/C9H8O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
DMEDOWYXHVUPMO-UHFFFAOYSA-N
Compound name
4-(carboxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1469
Patents

180.04225 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 134.7
[M+Na]+ 203.03147 142.0
[M-H]- 179.03497 135.9
[M+NH4]+ 198.07607 153.1
[M+K]+ 219.00541 140.2
[M+H-H2O]+ 163.03951 129.4
[M+HCOO]- 225.04045 155.5
[M+CH3COO]- 239.05610 175.5
[M+Na-2H]- 201.01692 138.7
[M]+ 180.04170 134.3
[M]- 180.04280 134.3
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