CID 904938

2-(2-carboxyvinyl)benzoic acid

Structural Information

Molecular Formula
C10H8O4
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)O)C(=O)O
InChI
InChI=1S/C10H8O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-5+
InChIKey
SCWPNMHQRGNQHH-AATRIKPKSA-N
Compound name
2-[(E)-2-carboxyethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

426
Patents

192.04225 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.049526 138.1
[M+Na]+ 215.031468 145.4
[M-H]- 191.034974 139.3
[M+NH4]+ 210.076073 156.1
[M+K]+ 231.005408 142.8
[M+H-H2O]+ 175.039510 132.8
[M+HCOO]- 237.040451 158.9
[M+CH3COO]- 251.056101 177.0
[M+Na-2H]- 213.016916 141.7
[M]+ 192.04170142 137.4
[M]- 192.04279858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.