CID 3148843

346631-21-8

Structural Information

Molecular Formula
C4H6N4O4S
SMILES
CN1C(=NC(=N1)[N+](=O)[O-])S(=O)(=O)C
InChI
InChI=1S/C4H6N4O4S/c1-7-4(13(2,11)12)5-3(6-7)8(9)10/h1-2H3
InChIKey
QHLAYIJLTRDSOE-UHFFFAOYSA-N
Compound name
1-methyl-5-methylsulfonyl-3-nitro-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

206.01097 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.01825 137.8
[M+Na]+ 229.00019 148.3
[M+NH4]+ 224.04479 143.1
[M+K]+ 244.97413 148.5
[M-H]- 205.00369 136.5
[M+Na-2H]- 226.98564 140.7
[M]+ 206.01042 138.9
[M]- 206.01152 138.9
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

No patent data available for this compound.