CID 2392400

1-[(difluoromethyl)sulfanyl]-4-isothiocyanatobenzene

Structural Information

Molecular Formula
C8H5F2NS2
SMILES
C1=CC(=CC=C1N=C=S)SC(F)F
InChI
InChI=1S/C8H5F2NS2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H
InChIKey
IAEWPVPRODRVHA-UHFFFAOYSA-N
Compound name
1-(difluoromethylsulfanyl)-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

216.98315 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.99043 136.7
[M+Na]+ 239.97237 145.5
[M-H]- 215.97587 139.0
[M+NH4]+ 235.01697 156.1
[M+K]+ 255.94631 140.3
[M+H-H2O]+ 199.98041 128.6
[M+HCOO]- 261.98135 149.8
[M+CH3COO]- 275.99700 189.3
[M+Na-2H]- 237.95782 137.6
[M]+ 216.98260 136.3
[M]- 216.98370 136.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.