CID 720064

Ethyl (2e)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate

Structural Information

Molecular Formula
C13H13NO4
SMILES
CCOC(=O)/C(=C/C1=CC(=C(C=C1)O)OC)/C#N
InChI
InChI=1S/C13H13NO4/c1-3-18-13(16)10(8-14)6-9-4-5-11(15)12(7-9)17-2/h4-7,15H,3H2,1-2H3/b10-6+
InChIKey
WQWLESVDQFOXPT-UXBLZVDNSA-N
Compound name
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

247.08446 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.091736 155.9
[M+Na]+ 270.073678 165.0
[M-H]- 246.077184 158.0
[M+NH4]+ 265.118283 170.9
[M+K]+ 286.047618 162.3
[M+H-H2O]+ 230.081720 143.3
[M+HCOO]- 292.082661 173.6
[M+CH3COO]- 306.098311 202.4
[M+Na-2H]- 268.059126 157.4
[M]+ 247.08391142 153.5
[M]- 247.08500858 153.5
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