CID 16728982

Chembl233836

Structural Information

Molecular Formula
C14H18N6O3
SMILES
CC1=C(C(=NC(=N1)NCC2CCCO2)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(17-9)16-8-11-4-3-7-23-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,16,17,18)
InChIKey
SFRSLHLVANFTHO-UHFFFAOYSA-N
Compound name
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxolan-2-ylmethyl)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 171.7
[M+Na]+ 341.13326 177.6
[M-H]- 317.13676 178.0
[M+NH4]+ 336.17786 181.4
[M+K]+ 357.10720 171.1
[M+H-H2O]+ 301.14130 165.7
[M+HCOO]- 363.14224 192.0
[M+CH3COO]- 377.15789 202.9
[M+Na-2H]- 339.11871 175.6
[M]+ 318.14349 170.0
[M]- 318.14459 170.0
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.