CID 21706752

190711-48-9

Structural Information

Molecular Formula

C₇H₇ClO₃S

SMILES

C1=CC(=CC=C1CO)S(=O)(=O)Cl

InChI

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

InChIKey

IYTNNJUECQRDAI-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 205.98044 Da
Monoisotopic Mass: 1.1
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]+	206.987716	136.3
[M+Na]+	228.969658	146.5
[M-H]-	204.973164	139.6
[M+NH4]+	224.014263	156.3
[M+K]+	244.943598	142.1
[M+H-H2O]+	188.977700	132.6
[M+HCOO]-	250.978641	149.8
[M+CH3COO]-	264.994291	176.3
[M+Na-2H]-	226.955106	141.5
[M]+	205.97989142	140.5
[M]-	205.98098858	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe