CID 14817981

55502-61-9

Structural Information

Molecular Formula
C12H13NO4
SMILES
COC1=C(C=C(C=C1)CC(C#N)C(=O)O)OC
InChI
InChI=1S/C12H13NO4/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15/h3-4,6,9H,5H2,1-2H3,(H,14,15)
InChIKey
KKZDZTIKRNEPQG-UHFFFAOYSA-N
Compound name
2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

235.08446 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.091736 151.3
[M+Na]+ 258.073678 160.3
[M-H]- 234.077184 153.5
[M+NH4]+ 253.118283 166.7
[M+K]+ 274.047618 158.5
[M+H-H2O]+ 218.081720 138.8
[M+HCOO]- 280.082661 169.1
[M+CH3COO]- 294.098311 201.7
[M+Na-2H]- 256.059126 153.4
[M]+ 235.08391142 149.4
[M]- 235.08500858 149.4
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