CID 135568444

78356-76-0

Structural Information

Molecular Formula
C25H19N3O7
SMILES
COC1=C(C=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)[N+](=O)[O-])C(=O)N2C4=CC=C(C=C4)C(=O)OC)O
InChI
InChI=1S/C25H19N3O7/c1-34-22-13-15(3-11-21(22)29)4-12-23-26-20-14-18(28(32)33)9-10-19(20)24(30)27(23)17-7-5-16(6-8-17)25(31)35-2/h3-14,29H,1-2H3/b12-4+
InChIKey
WPGXMSWHZVCVLQ-UUILKARUSA-N
Compound name
methyl 4-[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-7-nitro-4-oxoquinazolin-3-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.1223 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.12958 210.1
[M+Na]+ 496.11152 226.6
[M+NH4]+ 491.15612 214.1
[M+K]+ 512.08546 222.3
[M-H]- 472.11502 215.3
[M+Na-2H]- 494.09697 217.1
[M]+ 473.12175 213.8
[M]- 473.12285 213.8
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.