CID 16728959

Chembl394323

Structural Information

Molecular Formula
C16H22N6O2
SMILES
CC1CCC(CC1)NC2=NC(=C(C(=N2)N3C=CN=C3C)[N+](=O)[O-])C
InChI
InChI=1S/C16H22N6O2/c1-10-4-6-13(7-5-10)19-16-18-11(2)14(22(23)24)15(20-16)21-9-8-17-12(21)3/h8-10,13H,4-7H2,1-3H3,(H,18,19,20)
InChIKey
NLVMXAQLYHUNBY-UHFFFAOYSA-N
Compound name
4-methyl-N-(4-methylcyclohexyl)-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.18042 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.18770 178.3
[M+Na]+ 353.16964 183.8
[M-H]- 329.17314 183.3
[M+NH4]+ 348.21424 187.3
[M+K]+ 369.14358 174.9
[M+H-H2O]+ 313.17768 171.5
[M+HCOO]- 375.17862 196.4
[M+CH3COO]- 389.19427 207.9
[M+Na-2H]- 351.15509 181.5
[M]+ 330.17987 173.6
[M]- 330.18097 173.6
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

No patent data available for this compound.