CID 1268034

4-amino-5-methyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C3H6N4S
SMILES
CC1=NNC(=S)N1N
InChI
InChI=1S/C3H6N4S/c1-2-5-6-3(8)7(2)4/h4H2,1H3,(H,6,8)
InChIKey
KBKNKJFPVHUXCW-UHFFFAOYSA-N
Compound name
4-amino-3-methyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

166
Patents

130.03131 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.038586 122.8
[M+Na]+ 153.020528 134.2
[M-H]- 129.024034 122.0
[M+NH4]+ 148.065133 142.6
[M+K]+ 168.994468 130.7
[M+H-H2O]+ 113.028570 116.5
[M+HCOO]- 175.029511 139.9
[M+CH3COO]- 189.045161 168.5
[M+Na-2H]- 151.005976 125.2
[M]+ 130.03076142 121.4
[M]- 130.03185858 121.4
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