CID 13826424

879-75-4

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

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

InChI

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

InChIKey

GHIJTEKYHDYRDB-UHFFFAOYSA-N

Compound name

3-(4-chloro-2-methylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
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	138.7
[M+Na]+	221.03397	147.9
[M-H]-	197.03747	141.4
[M+NH4]+	216.07857	158.7
[M+K]+	237.00791	143.8
[M+H-H2O]+	181.04201	134.5
[M+HCOO]-	243.04295	156.6
[M+CH3COO]-	257.05860	181.8
[M+Na-2H]-	219.01942	142.9
[M]+	198.04420	141.4
[M]-	198.04530	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe