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]+ 339.156376 178.2
[M+Na]+ 361.138318 185.3
[M-H]- 337.141824 185.2
[M+NH4]+ 356.182923 187.3
[M+K]+ 377.112258 176.9
[M+H-H2O]+ 321.146360 170.8
[M+HCOO]- 383.147301 200.6
[M+CH3COO]- 397.162951 212.0
[M+Na-2H]- 359.123766 183.9
[M]+ 338.14855142 178.7
[M]- 338.14964858 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

literature stripe

Patent stripe

patents stripe