CID 14812190

Ethyl 3-(chloromethyl)benzoate

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

CCOC(=O)C1=CC=CC(=C1)CCl

InChI

InChI=1S/C10H11ClO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7H2,1H3

InChIKey

ZJNVMXXFCNKXLT-UHFFFAOYSA-N

Compound name

ethyl 3-(chloromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
Patents: 198.04475 Da
Monoisotopic Mass: 2.5
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

literature stripe

Patent stripe

patents stripe