CID 247192

6-chloro-2-hydroxy-3-methyl-5-nitro-3,4-dihydropyrimidin-4-one

Structural Information

Molecular Formula
C5H4ClN3O4
SMILES
CN1C(=O)C(=C(NC1=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C5H4ClN3O4/c1-8-4(10)2(9(12)13)3(6)7-5(8)11/h1H3,(H,7,11)
InChIKey
PRHMVAKNXHWSJP-UHFFFAOYSA-N
Compound name
6-chloro-3-methyl-5-nitro-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

204.98903 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.99631 132.6
[M+Na]+ 227.97825 144.3
[M-H]- 203.98175 133.6
[M+NH4]+ 223.02285 148.9
[M+K]+ 243.95219 136.7
[M+H-H2O]+ 187.98629 131.9
[M+HCOO]- 249.98723 151.6
[M+CH3COO]- 264.00288 174.0
[M+Na-2H]- 225.96370 140.6
[M]+ 204.98848 133.6
[M]- 204.98958 133.6
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