CID 5045332

4-fluorophenyl chlorothionoformate

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1OC(=S)Cl)F

InChI

InChI=1S/C7H4ClFOS/c8-7(11)10-6-3-1-5(9)2-4-6/h1-4H

InChIKey

HZBXSUFBKXPOAF-UHFFFAOYSA-N

Compound name

O-(4-fluorophenyl) chloromethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 189.96555 Da
Monoisotopic Mass: 3.4
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]+	190.97283	130.2
[M+Na]+	212.95477	140.3
[M-H]-	188.95827	133.4
[M+NH4]+	207.99937	151.5
[M+K]+	228.92871	136.1
[M+H-H2O]+	172.96281	125.3
[M+HCOO]-	234.96375	144.0
[M+CH3COO]-	248.97940	178.2
[M+Na-2H]-	210.94022	133.4
[M]+	189.96500	132.8
[M]-	189.96610	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe