CID 16728969

2-pyrimidinamine, 4-methyl-n-[(1r,6s)-6-methyl-2-cyclohexen-1-yl]-6-(2-methyl-1h-imidazol-1-yl)-5-nitro-

Structural Information

Molecular Formula
C16H20N6O2
SMILES
C[C@H]1CCC=C[C@@H]1NC2=NC(=C(C(=N2)N3C=CN=C3C)[N+](=O)[O-])C
InChI
InChI=1S/C16H20N6O2/c1-10-6-4-5-7-13(10)19-16-18-11(2)14(22(23)24)15(20-16)21-9-8-17-12(21)3/h5,7-10,13H,4,6H2,1-3H3,(H,18,19,20)/t10-,13-/m0/s1
InChIKey
DYAXYWGPDFVWOX-GWCFXTLKSA-N
Compound name
4-methyl-N-[(1R,6S)-6-methylcyclohex-2-en-1-yl]-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.16476 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17204 177.0
[M+Na]+ 351.15398 183.4
[M-H]- 327.15748 182.4
[M+NH4]+ 346.19858 186.1
[M+K]+ 367.12792 174.3
[M+H-H2O]+ 311.16202 170.2
[M+HCOO]- 373.16296 196.5
[M+CH3COO]- 387.17861 207.6
[M+Na-2H]- 349.13943 181.2
[M]+ 328.16421 173.7
[M]- 328.16531 173.7
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.