CID 6447202

72889-48-6

Structural Information

Molecular Formula
C25H18ClN3O5
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=CC(=C3)Cl)/C=C/C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C25H18ClN3O5/c1-2-34-25(31)17-7-10-19(11-8-17)28-23(13-6-16-4-3-5-20(14-16)29(32)33)27-22-15-18(26)9-12-21(22)24(28)30/h3-15H,2H2,1H3/b13-6+
InChIKey
QEDQIMSRLRTMTO-AWNIVKPZSA-N
Compound name
ethyl 4-[7-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.0935 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.10078 213.9
[M+Na]+ 498.08272 220.9
[M-H]- 474.08622 221.6
[M+NH4]+ 493.12732 219.0
[M+K]+ 514.05666 209.8
[M+H-H2O]+ 458.09076 206.1
[M+HCOO]- 520.09170 228.3
[M+CH3COO]- 534.10735 229.3
[M+Na-2H]- 496.06817 217.4
[M]+ 475.09295 217.7
[M]- 475.09405 217.7
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.