CID 16728956

Chembl233387

Structural Information

Molecular Formula
C14H18N6O2
SMILES
CC1=C(C(=NC(=N1)NC2CCCC2)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C14H18N6O2/c1-9-12(20(21)22)13(19-8-7-15-10(19)2)18-14(16-9)17-11-5-3-4-6-11/h7-8,11H,3-6H2,1-2H3,(H,16,17,18)
InChIKey
CSBRSJKGQUBGQG-UHFFFAOYSA-N
Compound name
N-cyclopentyl-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

302.1491 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15638 167.8
[M+Na]+ 325.13832 173.9
[M-H]- 301.14182 173.6
[M+NH4]+ 320.18292 179.6
[M+K]+ 341.11226 166.1
[M+H-H2O]+ 285.14636 161.7
[M+HCOO]- 347.14730 188.9
[M+CH3COO]- 361.16295 200.6
[M+Na-2H]- 323.12377 171.3
[M]+ 302.14855 164.3
[M]- 302.14965 164.3
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

patents stripe