CID 16728879

Chembl234229

Structural Information

Molecular Formula
C17H18N6O2
SMILES
CC1=CC=C(C=C1)CNC2=NC(=C(C(=N2)N3C=CN=C3C)[N+](=O)[O-])C
InChI
InChI=1S/C17H18N6O2/c1-11-4-6-14(7-5-11)10-19-17-20-12(2)15(23(24)25)16(21-17)22-9-8-18-13(22)3/h4-9H,10H2,1-3H3,(H,19,20,21)
InChIKey
XGTKDKVWQLDDIE-UHFFFAOYSA-N
Compound name
4-methyl-6-(2-methylimidazol-1-yl)-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.1491 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15638 179.2
[M+Na]+ 361.13832 187.1
[M-H]- 337.14182 185.1
[M+NH4]+ 356.18292 188.0
[M+K]+ 377.11226 177.3
[M+H-H2O]+ 321.14636 172.2
[M+HCOO]- 383.14730 201.1
[M+CH3COO]- 397.16295 209.8
[M+Na-2H]- 359.12377 184.8
[M]+ 338.14855 178.9
[M]- 338.14965 178.9
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.