CID 6435951

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

Structural Information

Molecular Formula
C21H13ClN4O3
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)/C=C/C3=CC=C(C=C3)Cl)C4=NC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H13ClN4O3/c22-15-8-5-14(6-9-15)7-11-20-24-18-4-2-1-3-17(18)21(27)25(20)19-12-10-16(13-23-19)26(28)29/h1-13H/b11-7+
InChIKey
XHWDBMRRQSWHHD-YRNVUSSQSA-N
Compound name
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-(5-nitropyridin-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.06763 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.07491 195.4
[M+Na]+ 427.05685 204.0
[M-H]- 403.06035 201.9
[M+NH4]+ 422.10145 202.2
[M+K]+ 443.03079 191.5
[M+H-H2O]+ 387.06489 187.4
[M+HCOO]- 449.06583 210.3
[M+CH3COO]- 463.08148 215.7
[M+Na-2H]- 425.04230 202.6
[M]+ 404.06708 196.5
[M]- 404.06818 196.5
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.