CID 63174

Brn 4592425

Structural Information

Molecular Formula
C27H18N4O3
SMILES
C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C27H18N4O3/c32-27-24-8-4-5-9-25(24)29-26(30(27)22-14-16-23(17-15-22)31(33)34)20-10-12-21(13-11-20)28-18-19-6-2-1-3-7-19/h1-18H
InChIKey
MMNLOBLNEVPXOC-UHFFFAOYSA-N
Compound name
2-[4-(benzylideneamino)phenyl]-3-(4-nitrophenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.13788 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14516 209.3
[M+Na]+ 469.12710 214.9
[M-H]- 445.13060 220.8
[M+NH4]+ 464.17170 214.0
[M+K]+ 485.10104 203.0
[M+H-H2O]+ 429.13514 198.6
[M+HCOO]- 491.13608 231.1
[M+CH3COO]- 505.15173 230.7
[M+Na-2H]- 467.11255 216.9
[M]+ 446.13733 207.5
[M]- 446.13843 207.5
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.