CID 135400180

Einecs 254-217-2

Structural Information

Molecular Formula
C5H7N3O5S
SMILES
CC1=NC(=C(C(=O)N1)OS(=O)(=O)O)N
InChI
InChI=1S/C5H7N3O5S/c1-2-7-4(6)3(5(9)8-2)13-14(10,11)12/h1H3,(H,10,11,12)(H3,6,7,8,9)
InChIKey
SSXNTGYQTHBGCL-UHFFFAOYSA-N
Compound name
(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.01064 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.01792 141.7
[M+Na]+ 243.99986 152.1
[M-H]- 220.00336 140.8
[M+NH4]+ 239.04446 156.1
[M+K]+ 259.97380 148.5
[M+H-H2O]+ 204.00790 135.5
[M+HCOO]- 266.00884 156.9
[M+CH3COO]- 280.02449 180.3
[M+Na-2H]- 241.98531 146.0
[M]+ 221.01009 143.2
[M]- 221.01119 143.2
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.