CID 2777478

175277-94-8

Structural Information

Molecular Formula
C10H7F3N2S3
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CSC2=NNC(=S)S2
InChI
InChI=1S/C10H7F3N2S3/c11-10(12,13)7-3-1-2-6(4-7)5-17-9-15-14-8(16)18-9/h1-4H,5H2,(H,14,16)
InChIKey
GYRMUGAZBJIPHZ-UHFFFAOYSA-N
Compound name
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

307.97235 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.97963 155.3
[M+Na]+ 330.96157 166.9
[M-H]- 306.96507 154.2
[M+NH4]+ 326.00617 169.9
[M+K]+ 346.93551 157.7
[M+H-H2O]+ 290.96961 147.2
[M+HCOO]- 352.97055 157.5
[M+CH3COO]- 366.98620 165.1
[M+Na-2H]- 328.94702 153.6
[M]+ 307.97180 152.6
[M]- 307.97290 152.6
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