CID 13415351

Brn 4537889

Structural Information

Molecular Formula
C15H16N4O4
SMILES
COC1=NC(=NC(=C1[N+](=O)[O-])/C=C/NCC2=CC=CC=C2)OC
InChI
InChI=1S/C15H16N4O4/c1-22-14-13(19(20)21)12(17-15(18-14)23-2)8-9-16-10-11-6-4-3-5-7-11/h3-9,16H,10H2,1-2H3/b9-8+
InChIKey
IVJINRPPCYIOPF-CMDGGOBGSA-N
Compound name
(E)-N-benzyl-2-(2,6-dimethoxy-5-nitropyrimidin-4-yl)ethenamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.11716 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12444 170.7
[M+Na]+ 339.10638 184.3
[M+NH4]+ 334.15098 176.2
[M+K]+ 355.08032 180.4
[M-H]- 315.10988 174.6
[M+Na-2H]- 337.09183 177.9
[M]+ 316.11661 173.4
[M]- 316.11771 173.4
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.