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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	280.096816	170.1
[M+Na]+	302.078758	178.4
[M-H]-	278.082264	173.9
[M+NH4]+	297.123363	183.0
[M+K]+	318.052698	172.4
[M+H-H2O]+	262.086800	156.0
[M+HCOO]-	324.087741	187.4
[M+CH3COO]-	338.103391	207.0
[M+Na-2H]-	300.064206	172.0
[M]+	279.08899142	164.8
[M]-	279.09008858	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe