CID 13370798

3-cyanocinnamic acid

Structural Information

Molecular Formula

C₁₀H₇NO₂

SMILES

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

InChI

InChI=1S/C10H7NO2/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-6H,(H,12,13)/b5-4+

InChIKey

WEYFZKRRQZYAJI-SNAWJCMRSA-N

Compound name

(E)-3-(3-cyanophenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 186
Patents: 173.04768 Da
Monoisotopic Mass: 1.6
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]+	174.05496	138.3
[M+Na]+	196.03690	149.8
[M+NH4]+	191.08150	142.4
[M+K]+	212.01084	140.9
[M-H]-	172.04040	132.0
[M+Na-2H]-	194.02235	141.6
[M]+	173.04713	137.1
[M]-	173.04823	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe