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

38
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.