CID 6180381

P-(cyanovinyl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₇NO₂

SMILES

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

InChI

InChI=1S/C10H7NO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6H,(H,12,13)/b2-1+

InChIKey

BAWSWEWUJBUEDV-OWOJBTEDSA-N

Compound name

4-[(E)-2-cyanoethenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 4
Patents: 173.04768 Da
Monoisotopic Mass: 2.0
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	138.9
[M+Na]+	196.03690	148.9
[M-H]-	172.04040	141.2
[M+NH4]+	191.08150	156.6
[M+K]+	212.01084	145.1
[M+H-H2O]+	156.04494	127.0
[M+HCOO]-	218.04588	158.0
[M+CH3COO]-	232.06153	189.2
[M+Na-2H]-	194.02235	143.6
[M]+	173.04713	133.4
[M]-	173.04823	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe