CID 2734823

4-(trifluoromethyl)thiobenzamide

Structural Information

Molecular Formula
C8H6F3NS
SMILES
C1=CC(=CC=C1C(=S)N)C(F)(F)F
InChI
InChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
InChIKey
IPRFNMJROWWFBH-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

555
Patents

205.0173 Da
Monoisotopic Mass

2.3
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

literature stripe

Patent stripe

patents stripe