CID 16728887

Chembl234621

Structural Information

Molecular Formula
C17H18N6O3
SMILES
CC1=C(C(=NC(=N1)NCC2=CC(=CC=C2)OC)N3C=CN=C3C)[N+](=O)[O-]
InChI
InChI=1S/C17H18N6O3/c1-11-15(23(24)25)16(22-8-7-18-12(22)2)21-17(20-11)19-10-13-5-4-6-14(9-13)26-3/h4-9H,10H2,1-3H3,(H,19,20,21)
InChIKey
LZOJTZRJFLFMAB-UHFFFAOYSA-N
Compound name
N-[(3-methoxyphenyl)methyl]-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

354.14404 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15132 181.8
[M+Na]+ 377.13326 189.3
[M-H]- 353.13676 187.8
[M+NH4]+ 372.17786 189.8
[M+K]+ 393.10720 180.2
[M+H-H2O]+ 337.14130 174.6
[M+HCOO]- 399.14224 203.8
[M+CH3COO]- 413.15789 212.0
[M+Na-2H]- 375.11871 187.6
[M]+ 354.14349 182.8
[M]- 354.14459 182.8
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.