CID 2806924

3,5-di(trifluoromethyl)benzene-1-carbothioamide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

203
Patents

273.0047 Da
Monoisotopic Mass

3.7
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

literature stripe

Patent stripe

patents stripe