CID 488920

Chembl385536

Structural Information

Molecular Formula
C17H18N6O2
SMILES
CC1=C(C(=NC(=N1)N(C)CC2=CC=CC=C2)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C17H18N6O2/c1-12-15(23(24)25)16(22-10-9-18-13(22)2)20-17(19-12)21(3)11-14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
InChIKey
ODUYIJQNFGQGOG-UHFFFAOYSA-N
Compound name
N-benzyl-N,4-dimethyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

338.1491 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15638 178.2
[M+Na]+ 361.13832 185.3
[M-H]- 337.14182 185.2
[M+NH4]+ 356.18292 187.3
[M+K]+ 377.11226 176.9
[M+H-H2O]+ 321.14636 170.8
[M+HCOO]- 383.14730 200.6
[M+CH3COO]- 397.16295 212.0
[M+Na-2H]- 359.12377 183.9
[M]+ 338.14855 178.7
[M]- 338.14965 178.7
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.