CID 4666716

5-methanesulfonyl-4h-1,2,4-triazol-3-amine

Structural Information

Molecular Formula
C3H6N4O2S
SMILES
CS(=O)(=O)C1=NC(=NN1)N
InChI
InChI=1S/C3H6N4O2S/c1-10(8,9)3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7)
InChIKey
QLBGRINOCGRGMD-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

162.02115 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.028426 130.8
[M+Na]+ 185.010368 141.5
[M-H]- 161.013874 129.8
[M+NH4]+ 180.054973 148.8
[M+K]+ 200.984308 138.7
[M+H-H2O]+ 145.018410 124.6
[M+HCOO]- 207.019351 147.0
[M+CH3COO]- 221.035001 171.0
[M+Na-2H]- 182.995816 134.8
[M]+ 162.02060142 130.5
[M]- 162.02169858 130.5
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