CID 291873

14650-19-2

Structural Information

Molecular Formula

C₁₀H₈ClNO₂

SMILES

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

InChI

InChI=1S/C10H8ClNO2/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-4,8H,5H2,(H,13,14)

InChIKey

KSLANAUEYUSFCF-UHFFFAOYSA-N

Compound name

3-(2-chlorophenyl)-2-cyanopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 209.02435 Da
Monoisotopic Mass: 2.3
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]+	210.03163	141.3
[M+Na]+	232.01357	153.2
[M+NH4]+	227.05817	145.7
[M+K]+	247.98751	144.5
[M-H]-	208.01707	135.1
[M+Na-2H]-	229.99902	144.7
[M]+	209.02380	140.5
[M]-	209.02490	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe