CID 3795363

4-amino-5-[4-(difluoromethoxy)phenyl]-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C9H8F2N4OS
SMILES
C1=CC(=CC=C1C2=NNC(=S)N2N)OC(F)F
InChI
InChI=1S/C9H8F2N4OS/c10-8(11)16-6-3-1-5(2-4-6)7-13-14-9(17)15(7)12/h1-4,8H,12H2,(H,14,17)
InChIKey
LKTJNXUVTIRIGU-UHFFFAOYSA-N
Compound name
4-amino-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0387 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.04598 149.6
[M+Na]+ 281.02792 160.4
[M-H]- 257.03142 149.3
[M+NH4]+ 276.07252 164.0
[M+K]+ 297.00186 154.5
[M+H-H2O]+ 241.03596 140.2
[M+HCOO]- 303.03690 163.7
[M+CH3COO]- 317.05255 191.6
[M+Na-2H]- 279.01337 149.3
[M]+ 258.03815 147.4
[M]- 258.03925 147.4
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.