CID 89196

4-(2-carboxyethenyl)benzoic acid

Structural Information

Molecular Formula
C10H8O4
SMILES
C1=CC(=CC=C1C=CC(=O)O)C(=O)O
InChI
InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)
InChIKey
HAEJSGLKJYIYTB-UHFFFAOYSA-N
Compound name
4-(2-carboxyethenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1068
Patents

192.04225 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04953 138.1
[M+Na]+ 215.03147 145.4
[M-H]- 191.03497 139.3
[M+NH4]+ 210.07607 156.1
[M+K]+ 231.00541 142.8
[M+H-H2O]+ 175.03951 132.8
[M+HCOO]- 237.04045 158.9
[M+CH3COO]- 251.05610 177.0
[M+Na-2H]- 213.01692 141.7
[M]+ 192.04170 137.4
[M]- 192.04280 137.4
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