CID 46741400

1086386-05-1

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

CC1=C(C=CC(=C1)CCC(=O)O)Cl

InChI

InChI=1S/C10H11ClO2/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)

InChIKey

PCLIPGMIRVJYFB-UHFFFAOYSA-N

Compound name

3-(4-chloro-3-methylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 198.04475 Da
Monoisotopic Mass: 2.7
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]+	199.05203	139.3
[M+Na]+	221.03397	152.9
[M+NH4]+	216.07857	147.8
[M+K]+	237.00791	146.2
[M-H]-	197.03747	140.9
[M+Na-2H]-	219.01942	145.6
[M]+	198.04420	142.0
[M]-	198.04530	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe