CID 210099

2-chloro-4-(methylsulfonyl)phenol

Structural Information

Molecular Formula

C₇H₇ClO₃S

SMILES

CS(=O)(=O)C1=CC(=C(C=C1)O)Cl

InChI

InChI=1S/C7H7ClO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,1H3

InChIKey

NKCJTSDDCIJRLT-UHFFFAOYSA-N

Compound name

2-chloro-4-methylsulfonylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 205.98044 Da
Monoisotopic Mass: 1.7
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	139.7
[M+Na]+	228.96966	152.7
[M+NH4]+	224.01426	147.9
[M+K]+	244.94360	145.4
[M-H]-	204.97316	140.2
[M+Na-2H]-	226.95511	145.2
[M]+	205.97989	142.4
[M]-	205.98099	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe