CID 7503

Benzyl chloride

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCl

InChI

InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

KCXMKQUNVWSEMD-UHFFFAOYSA-N

Compound name

chloromethylbenzene

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 287
References: 139257
Patents: 126.02363 Da
Monoisotopic Mass: 2.3
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]+	127.03091	120.3
[M+Na]+	149.01285	129.4
[M-H]-	125.01635	124.0
[M+NH4]+	144.05745	143.4
[M+K]+	164.98679	126.1
[M+H-H2O]+	109.02089	116.1
[M+HCOO]-	171.02183	141.0
[M+CH3COO]-	185.03748	169.4
[M+Na-2H]-	146.99830	129.4
[M]+	126.02308	121.4
[M]-	126.02418	121.4

Literature stripe

literature stripe

Patent stripe

patents stripe