CID 2777849

3-(trifluoromethyl)thiobenzamide

Structural Information

Molecular Formula
C8H6F3NS
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(=S)N
InChI
InChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
InChIKey
WOJQBHSZMFRQIR-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

205.0173 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.02458 136.3
[M+Na]+ 228.00652 144.9
[M-H]- 204.01002 135.9
[M+NH4]+ 223.05112 155.3
[M+K]+ 243.98046 140.6
[M+H-H2O]+ 188.01456 128.3
[M+HCOO]- 250.01550 150.6
[M+CH3COO]- 264.03115 185.2
[M+Na-2H]- 225.99197 138.1
[M]+ 205.01675 131.2
[M]- 205.01785 131.2
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