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 148.1
[M+Na]+ 295.99392 157.5
[M-H]- 271.99742 143.9
[M+NH4]+ 291.03852 164.3
[M+K]+ 311.96786 152.3
[M+H-H2O]+ 256.00196 137.6
[M+HCOO]- 318.00290 157.2
[M+CH3COO]- 332.01855 197.8
[M+Na-2H]- 293.97937 147.9
[M]+ 273.00415 139.3
[M]- 273.00525 139.3
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.