CID 13442068

819-55-6

Structural Information

Molecular Formula

C₃H₄ClF₃S

SMILES

C(CCl)SC(F)(F)F

InChI

InChI=1S/C3H4ClF3S/c4-1-2-8-3(5,6)7/h1-2H2

InChIKey

WTQNKOJNJFWSRP-UHFFFAOYSA-N

Compound name

1-chloro-2-(trifluoromethylsulfanyl)ethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 163.96744 Da
Monoisotopic Mass: 2.7
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]+	164.97472	121.5
[M+Na]+	186.95666	131.1
[M-H]-	162.96016	118.6
[M+NH4]+	182.00126	143.7
[M+K]+	202.93060	127.9
[M+H-H2O]+	146.96470	116.0
[M+HCOO]-	208.96564	131.7
[M+CH3COO]-	222.98129	174.1
[M+Na-2H]-	184.94211	125.1
[M]+	163.96689	121.2
[M]-	163.96799	121.2

Literature stripe

literature stripe

Patent stripe

patents stripe