CID 12816283

5-(trifluoromethyl)-1,3,4-thiadiazol-2(3h)-one

Structural Information

Molecular Formula
C3HF3N2OS
SMILES
C1(=NNC(=O)S1)C(F)(F)F
InChI
InChI=1S/C3HF3N2OS/c4-3(5,6)1-7-8-2(9)10-1/h(H,8,9)
InChIKey
JFZSAWUKZISBJM-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-3H-1,3,4-thiadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

23
Patents

169.97617 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.98345 124.2
[M+Na]+ 192.96539 135.8
[M-H]- 168.96889 121.1
[M+NH4]+ 188.00999 143.9
[M+K]+ 208.93933 132.7
[M+H-H2O]+ 152.97343 116.4
[M+HCOO]- 214.97437 137.9
[M+CH3COO]- 228.99002 170.2
[M+Na-2H]- 190.95084 127.3
[M]+ 169.97562 121.2
[M]- 169.97672 121.2
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