CID 9589025

132785-16-1

Structural Information

Molecular Formula
C30H21N5O4
SMILES
C1=CC=C(C=C1)/C=C/C(=O)N/N=C/C2=CC=C(C=C2)N3C(=NC4=CC=CC=C4C3=O)C5=CC=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C30H21N5O4/c36-28(19-16-21-8-2-1-3-9-21)33-31-20-22-14-17-23(18-15-22)34-29(25-11-5-7-13-27(25)35(38)39)32-26-12-6-4-10-24(26)30(34)37/h1-20H,(H,33,36)/b19-16+,31-20+
InChIKey
NQMCHOPELBBZGF-CRATXFOMSA-N
Compound name
(E)-N-[(E)-[4-[2-(2-nitrophenyl)-4-oxoquinazolin-3-yl]phenyl]methylideneamino]-3-phenylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.15936 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.16664 224.1
[M+Na]+ 538.14858 227.3
[M-H]- 514.15208 235.2
[M+NH4]+ 533.19318 225.4
[M+K]+ 554.12252 215.5
[M+H-H2O]+ 498.15662 212.9
[M+HCOO]- 560.15756 245.4
[M+CH3COO]- 574.17321 244.2
[M+Na-2H]- 536.13403 230.8
[M]+ 515.15881 221.9
[M]- 515.15991 221.9
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.