CID 50989331

1258639-46-1

Structural Information

Molecular Formula
C3H5N3OS
SMILES
CS(=O)C1=NC=NN1
InChI
InChI=1S/C3H5N3OS/c1-8(7)3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
InChIKey
UOMCXNNOJBMXTJ-UHFFFAOYSA-N
Compound name
5-methylsulfinyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

131.01534 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.02262 122.2
[M+Na]+ 154.00456 132.3
[M-H]- 130.00806 121.3
[M+NH4]+ 149.04916 141.9
[M+K]+ 169.97850 130.6
[M+H-H2O]+ 114.01260 115.7
[M+HCOO]- 176.01354 138.3
[M+CH3COO]- 190.02919 165.0
[M+Na-2H]- 151.99001 125.5
[M]+ 131.01479 122.6
[M]- 131.01589 122.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe