CID 16728885

Chembl234436

Structural Information

Molecular Formula
C15H15N7O2
SMILES
CC1=C(C(=NC(=N1)NCC2=CN=CC=C2)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C15H15N7O2/c1-10-13(22(23)24)14(21-7-6-17-11(21)2)20-15(19-10)18-9-12-4-3-5-16-8-12/h3-8H,9H2,1-2H3,(H,18,19,20)
InChIKey
WQGYNBIOULNNKQ-UHFFFAOYSA-N
Compound name
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.12872 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.135996 173.3
[M+Na]+ 348.117938 181.1
[M-H]- 324.121444 177.9
[M+NH4]+ 343.162543 180.9
[M+K]+ 364.091878 171.4
[M+H-H2O]+ 308.125980 165.7
[M+HCOO]- 370.126921 194.4
[M+CH3COO]- 384.142571 205.7
[M+Na-2H]- 346.103386 180.9
[M]+ 325.12817142 172.3
[M]- 325.12926858 172.3
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

No patent data available for this compound.