CID 16728957

Chembl394117

Structural Information

Molecular Formula
C15H20N6O2
SMILES
CC1=C(C(=NC(=N1)NC2CCCCC2)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C15H20N6O2/c1-10-13(21(22)23)14(20-9-8-16-11(20)2)19-15(17-10)18-12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3,(H,17,18,19)
InChIKey
QBNHPLFOZRGONH-UHFFFAOYSA-N
Compound name
N-cyclohexyl-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

316.16476 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17204 172.9
[M+Na]+ 339.15398 177.8
[M-H]- 315.15748 177.6
[M+NH4]+ 334.19858 182.1
[M+K]+ 355.12792 169.2
[M+H-H2O]+ 299.16202 165.9
[M+HCOO]- 361.16296 191.3
[M+CH3COO]- 375.17861 203.8
[M+Na-2H]- 337.13943 177.3
[M]+ 316.16421 167.5
[M]- 316.16531 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.