CID 6435948

4(3h)-quinazolinone, 3-(5-nitro-2-pyridyl)-2-(p-methoxystyryl)-

Structural Information

Molecular Formula
C22H16N4O4
SMILES
COC1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3C(=O)N2C4=NC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H16N4O4/c1-30-17-10-6-15(7-11-17)8-12-21-24-19-5-3-2-4-18(19)22(27)25(21)20-13-9-16(14-23-20)26(28)29/h2-14H,1H3/b12-8+
InChIKey
XWNNUPHITCRKPJ-XYOKQWHBSA-N
Compound name
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-(5-nitropyridin-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.11716 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12444 196.3
[M+Na]+ 423.10638 203.8
[M-H]- 399.10988 203.2
[M+NH4]+ 418.15098 202.3
[M+K]+ 439.08032 192.7
[M+H-H2O]+ 383.11442 187.5
[M+HCOO]- 445.11536 215.6
[M+CH3COO]- 459.13101 217.3
[M+Na-2H]- 421.09183 203.8
[M]+ 400.11661 196.6
[M]- 400.11771 196.6
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.