CID 135480633

Chembl294180

Structural Information

Molecular Formula
C10H7ClN4O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=O)NC(=N2)N)Cl
InChI
InChI=1S/C10H7ClN4O3/c11-7-8(13-10(12)14-9(7)16)5-2-1-3-6(4-5)15(17)18/h1-4H,(H3,12,13,14,16)
InChIKey
JDGIGSRWNIWEDC-UHFFFAOYSA-N
Compound name
2-amino-5-chloro-4-(3-nitrophenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

266.02066 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.027936 152.8
[M+Na]+ 289.009878 162.3
[M-H]- 265.013384 156.0
[M+NH4]+ 284.054483 165.5
[M+K]+ 304.983818 152.5
[M+H-H2O]+ 249.017920 149.8
[M+HCOO]- 311.018861 171.5
[M+CH3COO]- 325.034511 187.9
[M+Na-2H]- 286.995326 160.1
[M]+ 266.02011142 151.0
[M]- 266.02120858 151.0
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