CID 63623

Brn 4602873

Structural Information

Molecular Formula
C27H17ClN4O3
SMILES
C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=O)N3C5=C(C=C(C=C5)Cl)[N+](=O)[O-]
InChI
InChI=1S/C27H17ClN4O3/c28-20-12-15-24(25(16-20)32(34)35)31-26(30-23-9-5-4-8-22(23)27(31)33)19-10-13-21(14-11-19)29-17-18-6-2-1-3-7-18/h1-17H
InChIKey
IKUFVFPUGIUVOP-UHFFFAOYSA-N
Compound name
2-[4-(benzylideneamino)phenyl]-3-(4-chloro-2-nitrophenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.0989 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.10618 218.2
[M+Na]+ 503.08812 225.1
[M-H]- 479.09162 229.5
[M+NH4]+ 498.13272 222.7
[M+K]+ 519.06206 212.5
[M+H-H2O]+ 463.09616 207.9
[M+HCOO]- 525.09710 235.3
[M+CH3COO]- 539.11275 235.1
[M+Na-2H]- 501.07357 224.3
[M]+ 480.09835 219.6
[M]- 480.09945 219.6
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.