CID 16728898

Chembl391584

Structural Information

Molecular Formula
C14H20N6O2
SMILES
CC1=C(C(=NC(=N1)NCCC(C)C)N2C=CN=C2C)[N+](=O)[O-]
InChI
InChI=1S/C14H20N6O2/c1-9(2)5-6-16-14-17-10(3)12(20(21)22)13(18-14)19-8-7-15-11(19)4/h7-9H,5-6H2,1-4H3,(H,16,17,18)
InChIKey
BPMDRUJNQTVNIW-UHFFFAOYSA-N
Compound name
4-methyl-N-(3-methylbutyl)-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.16476 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17204 170.8
[M+Na]+ 327.15398 178.0
[M-H]- 303.15748 173.5
[M+NH4]+ 322.19858 181.5
[M+K]+ 343.12792 170.3
[M+H-H2O]+ 287.16202 165.2
[M+HCOO]- 349.16296 191.7
[M+CH3COO]- 363.17861 204.5
[M+Na-2H]- 325.13943 175.3
[M]+ 304.16421 171.2
[M]- 304.16531 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.