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 212.3
[M+Na]+ 496.11152 218.6
[M-H]- 472.11502 219.6
[M+NH4]+ 491.15612 215.9
[M+K]+ 512.08546 209.5
[M+H-H2O]+ 456.11956 204.0
[M+HCOO]- 518.12050 230.0
[M+CH3COO]- 532.13615 229.4
[M+Na-2H]- 494.09697 216.1
[M]+ 473.12175 214.9
[M]- 473.12285 214.9
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.