CID 4115491

87814-14-0

Structural Information

Molecular Formula
C6H8N2O5S
SMILES
CC1=C(C(=NC(=O)N1)C)OS(=O)(=O)O
InChI
InChI=1S/C6H8N2O5S/c1-3-5(13-14(10,11)12)4(2)8-6(9)7-3/h1-2H3,(H,7,8,9)(H,10,11,12)
InChIKey
KDLQPRDDKNPORT-UHFFFAOYSA-N
Compound name
(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.0154 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.02268 141.5
[M+Na]+ 243.00462 152.5
[M-H]- 219.00812 141.1
[M+NH4]+ 238.04922 156.7
[M+K]+ 258.97856 149.2
[M+H-H2O]+ 203.01266 135.7
[M+HCOO]- 265.01360 156.1
[M+CH3COO]- 279.02925 178.5
[M+Na-2H]- 240.99007 145.8
[M]+ 220.01485 145.2
[M]- 220.01595 145.2
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.