CID 16728962

Chembl392745

Structural Information

Molecular Formula
C16H22N6O2
SMILES
CC1CCCCC1NC2=NC(=C(C(=N2)N3C=CN=C3C)[N+](=O)[O-])C
InChI
InChI=1S/C16H22N6O2/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/h8-10,13H,4-7H2,1-3H3,(H,18,19,20)
InChIKey
BBQFMPQXAXGNML-UHFFFAOYSA-N
Compound name
4-methyl-N-(2-methylcyclohexyl)-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

330.18042 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.18770 178.3
[M+Na]+ 353.16964 183.8
[M-H]- 329.17314 183.3
[M+NH4]+ 348.21424 187.3
[M+K]+ 369.14358 174.9
[M+H-H2O]+ 313.17768 171.5
[M+HCOO]- 375.17862 196.4
[M+CH3COO]- 389.19427 207.9
[M+Na-2H]- 351.15509 181.5
[M]+ 330.17987 173.6
[M]- 330.18097 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

patents stripe