CID 252478

2-methyl-5-nitropyrimidine-4,6-diol

Structural Information

Molecular Formula
C5H5N3O4
SMILES
CC1=NC(=C(C(=O)N1)[N+](=O)[O-])O
InChI
InChI=1S/C5H5N3O4/c1-2-6-4(9)3(8(11)12)5(10)7-2/h1H3,(H2,6,7,9,10)
InChIKey
MRYKPLCGITXZRW-UHFFFAOYSA-N
Compound name
4-hydroxy-2-methyl-5-nitro-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

171.028 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.035276 128.0
[M+Na]+ 194.017218 137.9
[M-H]- 170.020724 127.7
[M+NH4]+ 189.061823 144.0
[M+K]+ 209.991158 131.4
[M+H-H2O]+ 154.025260 126.4
[M+HCOO]- 216.026201 150.1
[M+CH3COO]- 230.041851 167.1
[M+Na-2H]- 192.002666 136.9
[M]+ 171.02745142 125.7
[M]- 171.02854858 125.7
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