CID 13042

Pentafluorothiophenol

Structural Information

Molecular Formula

SMILES

C1(=C(C(=C(C(=C1F)F)S)F)F)F

InChI

InChI=1S/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

InChIKey

UVAMFBJPMUMURT-UHFFFAOYSA-N

Compound name

2,3,4,5,6-pentafluorobenzenethiol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 7444
Patents: 199.97191 Da
Monoisotopic Mass: 2.6
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]+	200.97919	124.5
[M+Na]+	222.96113	137.8
[M-H]-	198.96463	123.5
[M+NH4]+	218.00573	145.3
[M+K]+	238.93507	133.7
[M+H-H2O]+	182.96917	115.7
[M+HCOO]-	244.97011	139.2
[M+CH3COO]-	258.98576	186.0
[M+Na-2H]-	220.94658	124.8
[M]+	199.97136	121.6
[M]-	199.97246	121.6

Literature stripe

literature stripe

Patent stripe

patents stripe