CID 20322128

56703-33-4

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

C1=CC(=CC=C1CCC(=O)O)CCl

InChI

InChI=1S/C10H11ClO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4H,5-7H2,(H,12,13)

InChIKey

MKPLJZUJXIBZMJ-UHFFFAOYSA-N

Compound name

3-[4-(chloromethyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 198.04475 Da
Monoisotopic Mass: 2.2
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]+	199.052026	139.5
[M+Na]+	221.033968	147.8
[M-H]-	197.037474	141.8
[M+NH4]+	216.078573	159.1
[M+K]+	237.007908	143.6
[M+H-H2O]+	181.042010	135.0
[M+HCOO]-	243.042951	157.4
[M+CH3COO]-	257.058601	180.7
[M+Na-2H]-	219.019416	144.4
[M]+	198.04420142	141.8
[M]-	198.04529858	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe