CID 6447621

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

Structural Information

Molecular Formula
C21H12Cl2N4O3
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)/C=C/C3=CC(=C(C=C3)Cl)Cl)C4=NC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H12Cl2N4O3/c22-16-8-5-13(11-17(16)23)6-9-20-25-18-4-2-1-3-15(18)21(28)26(20)19-10-7-14(12-24-19)27(29)30/h1-12H/b9-6+
InChIKey
SVKZVLGGJMZKSO-RMKNXTFCSA-N
Compound name
2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-3-(5-nitropyridin-2-yl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.02866 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.03594 201.6
[M+Na]+ 461.01788 210.8
[M-H]- 437.02138 207.2
[M+NH4]+ 456.06248 207.6
[M+K]+ 476.99182 198.2
[M+H-H2O]+ 421.02592 193.9
[M+HCOO]- 483.02686 211.2
[M+CH3COO]- 497.04251 220.8
[M+Na-2H]- 459.00333 206.9
[M]+ 438.02811 204.5
[M]- 438.02921 204.5
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.