CID 13193311

Phenyl chloromethanesulfonate

Structural Information

Molecular Formula

C₇H₇ClO₃S

SMILES

C1=CC=C(C=C1)OS(=O)(=O)CCl

InChI

InChI=1S/C7H7ClO3S/c8-6-12(9,10)11-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

ZVSNYNWVSABRAG-UHFFFAOYSA-N

Compound name

phenyl chloromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 205.98044 Da
Monoisotopic Mass: 1.9
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]+	206.98772	136.8
[M+Na]+	228.96966	146.6
[M-H]-	204.97316	141.2
[M+NH4]+	224.01426	157.2
[M+K]+	244.94360	143.1
[M+H-H2O]+	188.97770	132.5
[M+HCOO]-	250.97864	151.8
[M+CH3COO]-	264.99429	177.7
[M+Na-2H]-	226.95511	143.0
[M]+	205.97989	142.4
[M]-	205.98099	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe