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
2
Annotation Hits

2
References

745
Patents

130.03131 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.03859 122.4
[M+Na]+ 153.02053 132.8
[M-H]- 129.02403 121.3
[M+NH4]+ 148.06513 142.1
[M+K]+ 168.99447 130.0
[M+H-H2O]+ 113.02857 115.8
[M+HCOO]- 175.02951 139.5
[M+CH3COO]- 189.04516 168.1
[M+Na-2H]- 151.00598 125.8
[M]+ 130.03076 121.5
[M]- 130.03186 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