CID 86881

Benzoic acid, 4-(2-carboxyethenyl)-, 1-methyl ester

Structural Information

Molecular Formula
C11H10O4
SMILES
COC(=O)C1=CC=C(C=C1)C=CC(=O)O
InChI
InChI=1S/C11H10O4/c1-15-11(14)9-5-2-8(3-6-9)4-7-10(12)13/h2-7H,1H3,(H,12,13)
InChIKey
PVHMYONDAPXJSB-UHFFFAOYSA-N
Compound name
3-(4-methoxycarbonylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

190
Patents

206.0579 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.06518 142.2
[M+Na]+ 229.04712 149.6
[M-H]- 205.05062 144.7
[M+NH4]+ 224.09172 160.4
[M+K]+ 245.02106 147.6
[M+H-H2O]+ 189.05516 136.5
[M+HCOO]- 251.05610 164.2
[M+CH3COO]- 265.07175 181.8
[M+Na-2H]- 227.03257 145.8
[M]+ 206.05735 143.6
[M]- 206.05845 143.6
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