CID 23312085

Refchem:499968

Structural Information

Molecular Formula

C₆H₄ClFO₂S

SMILES

C1=CC(=C(C=C1S(=O)O)Cl)F

InChI

InChI=1S/C6H4ClFO2S/c7-5-3-4(11(9)10)1-2-6(5)8/h1-3H,(H,9,10)

InChIKey

ZPRZKHDCZLUCJH-UHFFFAOYSA-N

Compound name

3-chloro-4-fluorobenzenesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 193.96045 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]+	194.967726	128.7
[M+Na]+	216.949668	139.4
[M-H]-	192.953174	130.9
[M+NH4]+	211.994273	149.3
[M+K]+	232.923608	135.0
[M+H-H2O]+	176.957710	124.3
[M+HCOO]-	238.958651	141.5
[M+CH3COO]-	252.974301	176.4
[M+Na-2H]-	214.935116	131.4
[M]+	193.95990142	131.0
[M]-	193.96099858	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe