CID 4108070

189281-95-6

Structural Information

Molecular Formula
C8H4F3NS2
SMILES
C1=CC(=CC=C1N=C=S)SC(F)(F)F
InChI
InChI=1S/C8H4F3NS2/c9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h1-4H
InChIKey
HIQNBABZXGQVFC-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-(trifluoromethylsulfanyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

234.97372 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.98100 140.3
[M+Na]+ 257.96294 149.8
[M-H]- 233.96644 141.3
[M+NH4]+ 253.00754 159.1
[M+K]+ 273.93688 144.1
[M+H-H2O]+ 217.97098 131.6
[M+HCOO]- 279.97192 152.1
[M+CH3COO]- 293.98757 190.9
[M+Na-2H]- 255.94839 142.3
[M]+ 234.97317 138.7
[M]- 234.97427 138.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe