CID 7964

Chlorobenzene

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)Cl

InChI

InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

InChIKey

MVPPADPHJFYWMZ-UHFFFAOYSA-N

Compound name

chlorobenzene

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1446
References: 156062
Patents: 112.00798 Da
Monoisotopic Mass: 2.9
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]+	113.01526	115.5
[M+Na]+	134.99720	125.0
[M-H]-	111.00070	119.4
[M+NH4]+	130.04180	139.2
[M+K]+	150.97114	122.0
[M+H-H2O]+	95.005240	111.6
[M+HCOO]-	157.00618	136.5
[M+CH3COO]-	171.02183	166.4
[M+Na-2H]-	132.98265	125.2
[M]+	112.00743	116.3
[M]-	112.00853	116.3

Literature stripe

literature stripe

Patent stripe

patents stripe