CID 5062481

2-(methylsulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C4H3F3N2O2S2
SMILES
CS(=O)(=O)C1=NN=C(S1)C(F)(F)F
InChI
InChI=1S/C4H3F3N2O2S2/c1-13(10,11)3-9-8-2(12-3)4(5,6)7/h1H3
InChIKey
SQLPTSMJAQPVKR-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

161
Patents

231.9588 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.96608 139.8
[M+Na]+ 254.94802 151.7
[M-H]- 230.95152 137.9
[M+NH4]+ 249.99262 157.8
[M+K]+ 270.92196 148.1
[M+H-H2O]+ 214.95606 132.1
[M+HCOO]- 276.95700 148.0
[M+CH3COO]- 290.97265 182.3
[M+Na-2H]- 252.93347 141.4
[M]+ 231.95825 140.0
[M]- 231.95935 140.0
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

patents stripe