CID 5715289

4-benzyloxy-alpha-cyanocinnamic acid

Structural Information

Molecular Formula
C17H13NO3
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C17H13NO3/c18-11-15(17(19)20)10-13-6-8-16(9-7-13)21-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10+
InChIKey
YQASXVJGRZKXLK-XNTDXEJSSA-N
Compound name
(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

279.08954 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.09682 170.1
[M+Na]+ 302.07876 178.4
[M-H]- 278.08226 173.9
[M+NH4]+ 297.12336 183.0
[M+K]+ 318.05270 172.4
[M+H-H2O]+ 262.08680 156.0
[M+HCOO]- 324.08774 187.4
[M+CH3COO]- 338.10339 207.0
[M+Na-2H]- 300.06421 172.0
[M]+ 279.08899 164.8
[M]- 279.09009 164.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe