CID 674252

Methyl alpha-cyanocinnamate

Structural Information

Molecular Formula

C₁₁H₉NO₂

SMILES

COC(=O)/C(=C/C1=CC=CC=C1)/C#N

InChI

InChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+

InChIKey

XLNFLJOWTRDNCX-JXMROGBWSA-N

Compound name

methyl (E)-2-cyano-3-phenylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 102
Patents: 187.06332 Da
Monoisotopic Mass: 2.1
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]+	188.07060	143.5
[M+Na]+	210.05254	152.5
[M-H]-	186.05604	146.6
[M+NH4]+	205.09714	161.0
[M+K]+	226.02648	149.5
[M+H-H2O]+	170.06058	131.0
[M+HCOO]-	232.06152	162.8
[M+CH3COO]-	246.07717	193.4
[M+Na-2H]-	208.03799	147.6
[M]+	187.06277	139.0
[M]-	187.06387	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe