CID 16728971

2-pyrimidinamine, n-[(1r,6s)-6-ethyl-3-cyclohexen-1-yl]-4-methyl-6-(2-methyl-1h-imidazol-1-yl)-5-nitro-

Structural Information

Molecular Formula
C17H22N6O2
SMILES
CC[C@H]1CC=CC[C@H]1NC2=NC(=C(C(=N2)N3C=CN=C3C)[N+](=O)[O-])C
InChI
InChI=1S/C17H22N6O2/c1-4-13-7-5-6-8-14(13)20-17-19-11(2)15(23(24)25)16(21-17)22-10-9-18-12(22)3/h5-6,9-10,13-14H,4,7-8H2,1-3H3,(H,19,20,21)/t13-,14+/m0/s1
InChIKey
KOHITIIGEKNIQU-UONOGXRCSA-N
Compound name
N-[(1R,6S)-6-ethylcyclohex-3-en-1-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

342.18042 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.18770 181.5
[M+Na]+ 365.16964 187.4
[M-H]- 341.17314 186.6
[M+NH4]+ 360.21424 190.0
[M+K]+ 381.14358 178.1
[M+H-H2O]+ 325.17768 174.4
[M+HCOO]- 387.17862 200.6
[M+CH3COO]- 401.19427 210.5
[M+Na-2H]- 363.15509 185.2
[M]+ 342.17987 178.5
[M]- 342.18097 178.5
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.