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

literature stripe

Patent stripe

patents stripe