CID 6009080

2-cyano-2-(2,3-dimethoxybenzylidene)acetic acid

Structural Information

Molecular Formula
C12H11NO4
SMILES
COC1=CC=CC(=C1OC)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C12H11NO4/c1-16-10-5-3-4-8(11(10)17-2)6-9(7-13)12(14)15/h3-6H,1-2H3,(H,14,15)/b9-6+
InChIKey
IPADMOLZRSBMEV-RMKNXTFCSA-N
Compound name
(E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

233.0688 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 151.5
[M+Na]+ 256.05802 160.9
[M-H]- 232.06152 153.8
[M+NH4]+ 251.10262 167.0
[M+K]+ 272.03196 158.5
[M+H-H2O]+ 216.06606 139.1
[M+HCOO]- 278.06700 169.5
[M+CH3COO]- 292.08265 200.3
[M+Na-2H]- 254.04347 153.6
[M]+ 233.06825 148.9
[M]- 233.06935 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