CID 16728975

Chembl233788

Structural Information

Molecular Formula
C15H20N6O3
SMILES
CC1=C(C(=NC(=N1)NCC2CCCCO2)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C15H20N6O3/c1-10-13(21(22)23)14(20-7-6-16-11(20)2)19-15(18-10)17-9-12-5-3-4-8-24-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,17,18,19)
InChIKey
LWYCLEOURKNTGE-UHFFFAOYSA-N
Compound name
4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.1597 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.16698 177.2
[M+Na]+ 355.14892 182.0
[M-H]- 331.15242 182.5
[M+NH4]+ 350.19352 184.3
[M+K]+ 371.12286 174.7
[M+H-H2O]+ 315.15696 170.0
[M+HCOO]- 377.15790 194.8
[M+CH3COO]- 391.17355 206.2
[M+Na-2H]- 353.13437 182.1
[M]+ 332.15915 173.6
[M]- 332.16025 173.6
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.