CID 13545731

3-methanesulfonyl-1,2,4-triazine

Structural Information

Molecular Formula
C4H5N3O2S
SMILES
CS(=O)(=O)C1=NC=CN=N1
InChI
InChI=1S/C4H5N3O2S/c1-10(8,9)4-5-2-3-6-7-4/h2-3H,1H3
InChIKey
NFRVNFNJYHDNJA-UHFFFAOYSA-N
Compound name
3-methylsulfonyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

159.01025 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.01753 128.6
[M+Na]+ 181.99947 139.4
[M-H]- 158.00297 129.0
[M+NH4]+ 177.04407 146.0
[M+K]+ 197.97341 137.3
[M+H-H2O]+ 142.00751 121.8
[M+HCOO]- 204.00845 144.9
[M+CH3COO]- 218.02410 171.1
[M+Na-2H]- 179.98492 136.2
[M]+ 159.00970 131.1
[M]- 159.01080 131.1
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