CID 211574

23378-97-4

Structural Information

Molecular Formula

C₇H₆ClFO₃S

SMILES

CC1=CC(=C(C=C1Cl)S(=O)(=O)F)O

InChI

InChI=1S/C7H6ClFO3S/c1-4-2-6(10)7(3-5(4)8)13(9,11)12/h2-3,10H,1H3

InChIKey

JWFAESUCJZGWMS-UHFFFAOYSA-N

Compound name

5-chloro-2-hydroxy-4-methylbenzenesulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 223.97102 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]+	224.978296	136.5
[M+Na]+	246.960238	148.4
[M-H]-	222.963744	139.1
[M+NH4]+	242.004843	156.2
[M+K]+	262.934178	143.6
[M+H-H2O]+	206.968280	132.3
[M+HCOO]-	268.969221	148.8
[M+CH3COO]-	282.984871	181.3
[M+Na-2H]-	244.945686	140.0
[M]+	223.97047142	140.3
[M]-	223.97156858	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe