CID 3339402

3-methanesulfonyl-4h-1,2,4-triazole

Structural Information

Molecular Formula
C3H5N3O2S
SMILES
CS(=O)(=O)C1=NC=NN1
InChI
InChI=1S/C3H5N3O2S/c1-9(7,8)3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
InChIKey
OKDRQEKCXPQPPJ-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

147.01025 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.01753 127.0
[M+Na]+ 169.99947 137.9
[M-H]- 146.00297 126.3
[M+NH4]+ 165.04407 146.1
[M+K]+ 185.97341 135.8
[M+H-H2O]+ 130.00751 121.0
[M+HCOO]- 192.00845 142.9
[M+CH3COO]- 206.02410 165.6
[M+Na-2H]- 167.98492 132.0
[M]+ 147.00970 128.2
[M]- 147.01080 128.2
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