CID 6447601

Methyl 4-(7-nitro-4-oxo-2-(2-phenylethenyl)-3(4h)-quinazolinyl)benzoate

Structural Information

Molecular Formula
C24H17N3O5
SMILES
COC(=O)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=CC(=C3)[N+](=O)[O-])/C=C/C4=CC=CC=C4
InChI
InChI=1S/C24H17N3O5/c1-32-24(29)17-8-10-18(11-9-17)26-22(14-7-16-5-3-2-4-6-16)25-21-15-19(27(30)31)12-13-20(21)23(26)28/h2-15H,1H3/b14-7+
InChIKey
DVEYPOAUMULLTC-VGOFMYFVSA-N
Compound name
methyl 4-[7-nitro-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.11682 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.12410 202.4
[M+Na]+ 450.10604 208.7
[M-H]- 426.10954 210.4
[M+NH4]+ 445.15064 208.3
[M+K]+ 466.07998 198.5
[M+H-H2O]+ 410.11408 194.0
[M+HCOO]- 472.11502 221.7
[M+CH3COO]- 486.13067 221.8
[M+Na-2H]- 448.09149 207.7
[M]+ 427.11627 202.9
[M]- 427.11737 202.9
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.