CID 22098587

Methyl 4-(2-chloroethyl)benzoate

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

COC(=O)C1=CC=C(C=C1)CCCl

InChI

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

InChIKey

KOLIWBZDVYITNS-UHFFFAOYSA-N

Compound name

methyl 4-(2-chloroethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 198.04475 Da
Monoisotopic Mass: 3.2
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]+	199.05203	139.3
[M+Na]+	221.03397	153.1
[M+NH4]+	216.07857	148.1
[M+K]+	237.00791	145.9
[M-H]-	197.03747	141.3
[M+Na-2H]-	219.01942	146.4
[M]+	198.04420	142.1
[M]-	198.04530	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe