CID 16728972

Chembl395343

Structural Information

Molecular Formula
C14H18N6O3
SMILES
CC1=C(C(=NC(=N1)NC2CCOCC2)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C14H18N6O3/c1-9-12(20(21)22)13(19-6-5-15-10(19)2)18-14(16-9)17-11-3-7-23-8-4-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,17,18)
InChIKey
KKGMAJGKGNUDQP-UHFFFAOYSA-N
Compound name
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxan-4-yl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.14404 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15132 172.7
[M+Na]+ 341.13326 178.0
[M-H]- 317.13676 178.2
[M+NH4]+ 336.17786 180.4
[M+K]+ 357.10720 170.9
[M+H-H2O]+ 301.14130 165.8
[M+HCOO]- 363.14224 190.6
[M+CH3COO]- 377.15789 203.2
[M+Na-2H]- 339.11871 178.1
[M]+ 318.14349 168.8
[M]- 318.14459 168.8
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.