CID 16728900

Chembl391585

Structural Information

Molecular Formula
C16H24N6O2
SMILES
CC1=C(C(=NC(=N1)NC(C)CCC(C)C)N2C=CN=C2C)[N+](=O)[O-]
InChI
InChI=1S/C16H24N6O2/c1-10(2)6-7-11(3)18-16-19-12(4)14(22(23)24)15(20-16)21-9-8-17-13(21)5/h8-11H,6-7H2,1-5H3,(H,18,19,20)
InChIKey
FFLMEHSSARNBNI-UHFFFAOYSA-N
Compound name
4-methyl-N-(5-methylhexan-2-yl)-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.19608 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20336 179.3
[M+Na]+ 355.18530 185.3
[M-H]- 331.18880 181.7
[M+NH4]+ 350.22990 188.7
[M+K]+ 371.15924 177.7
[M+H-H2O]+ 315.19334 173.6
[M+HCOO]- 377.19428 198.6
[M+CH3COO]- 391.20993 211.2
[M+Na-2H]- 353.17075 181.8
[M]+ 332.19553 179.8
[M]- 332.19663 179.8
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.