CID 13415351

Benzenemethanamine, n-(2-(2,6-dimethoxy-5-nitro-4-pyrimidinyl)ethenyl)-

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 171.2
[M+Na]+ 339.10638 177.4
[M-H]- 315.10988 175.5
[M+NH4]+ 334.15098 181.6
[M+K]+ 355.08032 169.6
[M+H-H2O]+ 299.11442 165.5
[M+HCOO]- 361.11536 195.1
[M+CH3COO]- 375.13101 202.7
[M+Na-2H]- 337.09183 179.0
[M]+ 316.11661 172.5
[M]- 316.11771 172.5
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.