CID 2788853

2-(3,5-dioxo-2h,4h-1,2,4-triazin-6-ylthio)ethyl hydroxysulfonate

Structural Information

Molecular Formula
C5H7N3O6S2
SMILES
C(CSC1=NNC(=O)NC1=O)OS(=O)(=O)O
InChI
InChI=1S/C5H7N3O6S2/c9-3-4(7-8-5(10)6-3)15-2-1-14-16(11,12)13/h1-2H2,(H,11,12,13)(H2,6,8,9,10)
InChIKey
SISMHDYQVHNULF-UHFFFAOYSA-N
Compound name
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.97763 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.98491 151.5
[M+Na]+ 291.96685 160.9
[M-H]- 267.97035 147.4
[M+NH4]+ 287.01145 162.1
[M+K]+ 307.94079 154.8
[M+H-H2O]+ 251.97489 145.2
[M+HCOO]- 313.97583 158.4
[M+CH3COO]- 327.99148 181.5
[M+Na-2H]- 289.95230 154.6
[M]+ 268.97708 154.0
[M]- 268.97818 154.0
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

No patent data available for this compound.