CID 135568445

Benzoic acid, 4-(2-(2-(2-hydroxyphenyl)ethenyl)-7-nitro-4-oxo-3(3h)-quinazolinyl)-, ethyl ester

Structural Information

Molecular Formula
C25H19N3O6
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=CC(=C3)[N+](=O)[O-])/C=C/C4=CC=CC=C4O
InChI
InChI=1S/C25H19N3O6/c1-2-34-25(31)17-7-10-18(11-8-17)27-23(14-9-16-5-3-4-6-22(16)29)26-21-15-19(28(32)33)12-13-20(21)24(27)30/h3-15,29H,2H2,1H3/b14-9+
InChIKey
HSNFBPSUUDQSKU-NTEUORMPSA-N
Compound name
ethyl 4-[2-[(E)-2-(2-hydroxyphenyl)ethenyl]-7-nitro-4-oxoquinazolin-3-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.12738 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.13466 209.3
[M+Na]+ 480.11660 215.2
[M-H]- 456.12010 216.2
[M+NH4]+ 475.16120 213.5
[M+K]+ 496.09054 205.0
[M+H-H2O]+ 440.12464 201.1
[M+HCOO]- 502.12558 226.9
[M+CH3COO]- 516.14123 225.8
[M+Na-2H]- 478.10205 213.5
[M]+ 457.12683 210.2
[M]- 457.12793 210.2
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.