CID 45790933

1186194-57-9

Structural Information

Molecular Formula
C9H5F6NS
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(=S)N)C(F)(F)F
InChI
InChI=1S/C9H5F6NS/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H2,16,17)
InChIKey
RUDIKJLKHXLNKO-UHFFFAOYSA-N
Compound name
2,5-bis(trifluoromethyl)benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.0047 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.01198 168.0
[M+Na]+ 295.99392 172.1
[M+NH4]+ 291.03852 170.4
[M+K]+ 311.96786 167.3
[M-H]- 271.99742 161.8
[M+Na-2H]- 293.97937 168.0
[M]+ 273.00415 166.7
[M]- 273.00525 166.7
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

No patent data available for this compound.