CID 78471

45534-08-5

Structural Information

Molecular Formula
C3H6N4S
SMILES
CSC1=NNC(=N1)N
InChI
InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7)
InChIKey
XGWWZKBCQLBJNH-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-1H-1,2,4-triazol-5-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

731
Patents

130.03131 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.038586 122.4
[M+Na]+ 153.020528 132.8
[M-H]- 129.024034 121.3
[M+NH4]+ 148.065133 142.1
[M+K]+ 168.994468 130.0
[M+H-H2O]+ 113.028570 115.8
[M+HCOO]- 175.029511 139.5
[M+CH3COO]- 189.045161 168.1
[M+Na-2H]- 151.005976 125.8
[M]+ 130.03076142 121.5
[M]- 130.03185858 121.5
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