CID 246677

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

Structural Information

Molecular Formula
C4H2ClN3O4
SMILES
C1(=C(NC(=O)NC1=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C4H2ClN3O4/c5-2-1(8(11)12)3(9)7-4(10)6-2/h(H2,6,7,9,10)
InChIKey
GPFMSTOIHBOPQA-UHFFFAOYSA-N
Compound name
6-chloro-5-nitro-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

190.97339 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.98067 128.3
[M+Na]+ 213.96261 139.2
[M-H]- 189.96611 127.8
[M+NH4]+ 209.00721 144.2
[M+K]+ 229.93655 130.8
[M+H-H2O]+ 173.97065 127.8
[M+HCOO]- 235.97159 146.2
[M+CH3COO]- 249.98724 167.1
[M+Na-2H]- 211.94806 137.1
[M]+ 190.97284 126.8
[M]- 190.97394 126.8
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