CID 5376777

Refchem:396332

Structural Information

Molecular Formula
C12H11NO4
SMILES
COC1=C(C=C(C=C1)/C=C(\C#N)/C(=O)O)OC
InChI
InChI=1S/C12H11NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-6H,1-2H3,(H,14,15)/b9-5+
InChIKey
DMACYVMZKYRYSL-WEVVVXLNSA-N
Compound name
(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

233.0688 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.076076 151.5
[M+Na]+ 256.058018 160.9
[M-H]- 232.061524 153.8
[M+NH4]+ 251.102623 167.0
[M+K]+ 272.031958 158.5
[M+H-H2O]+ 216.066060 139.1
[M+HCOO]- 278.067001 169.5
[M+CH3COO]- 292.082651 200.3
[M+Na-2H]- 254.043466 153.6
[M]+ 233.06825142 148.9
[M]- 233.06934858 148.9
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