CID 16728897

Chembl233382

Structural Information

Molecular Formula
C13H18N6O2
SMILES
CCC(C)NC1=NC(=C(C(=N1)N2C=CN=C2C)[N+](=O)[O-])C
InChI
InChI=1S/C13H18N6O2/c1-5-8(2)15-13-16-9(3)11(19(20)21)12(17-13)18-7-6-14-10(18)4/h6-8H,5H2,1-4H3,(H,15,16,17)
InChIKey
VHTZCTHARARITM-UHFFFAOYSA-N
Compound name
N-butan-2-yl-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.1491 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.15638 166.2
[M+Na]+ 313.13832 173.9
[M-H]- 289.14182 169.1
[M+NH4]+ 308.18292 177.5
[M+K]+ 329.11226 166.4
[M+H-H2O]+ 273.14636 160.9
[M+HCOO]- 335.14730 187.5
[M+CH3COO]- 349.16295 201.5
[M+Na-2H]- 311.12377 171.3
[M]+ 290.14855 166.3
[M]- 290.14965 166.3
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.