CID 5214725

Pentafluorophenyl chlorothionoformate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7ClF5OS/c8-7(15)14-6-4(12)2(10)1(9)3(11)5(6)13

InChIKey

DKFQHZNKNWNZCO-UHFFFAOYSA-N

Compound name

O-(2,3,4,5,6-pentafluorophenyl) chloromethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 261
Patents: 261.92786 Da
Monoisotopic Mass: 3.8
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]+	262.93514	135.1
[M+Na]+	284.91708	148.5
[M-H]-	260.92058	133.9
[M+NH4]+	279.96168	154.1
[M+K]+	300.89102	142.7
[M+H-H2O]+	244.92512	127.1
[M+HCOO]-	306.92606	144.5
[M+CH3COO]-	320.94171	194.0
[M+Na-2H]-	282.90253	133.7
[M]+	261.92731	134.6
[M]-	261.92841	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe