CID 75480378

5-(difluoromethyl)-4-methyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C4H5F2N3S
SMILES
CN1C(=NNC1=S)C(F)F
InChI
InChI=1S/C4H5F2N3S/c1-9-3(2(5)6)7-8-4(9)10/h2H,1H3,(H,8,10)
InChIKey
WESZABURQAFOMO-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)-4-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.01723 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.02451 125.9
[M+Na]+ 188.00645 137.5
[M-H]- 164.00995 122.8
[M+NH4]+ 183.05105 144.8
[M+K]+ 203.98039 134.0
[M+H-H2O]+ 148.01449 118.0
[M+HCOO]- 210.01543 139.3
[M+CH3COO]- 224.03108 173.6
[M+Na-2H]- 185.99190 126.3
[M]+ 165.01668 124.0
[M]- 165.01778 124.0
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

No patent data available for this compound.