CID 3068379

Brn 4618978

Structural Information

Molecular Formula
C34H24ClN5OS
SMILES
C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=O)N3C5=CC(=C(C=C5)Cl)NC(=S)NC6=CC=CC=C6
InChI
InChI=1S/C34H24ClN5OS/c35-29-20-19-27(21-31(29)39-34(42)37-26-11-5-2-6-12-26)40-32(38-30-14-8-7-13-28(30)33(40)41)24-15-17-25(18-16-24)36-22-23-9-3-1-4-10-23/h1-22H,(H2,37,39,42)
InChIKey
INOIDXKNBMWSAC-UHFFFAOYSA-N
Compound name
1-[5-[2-[4-(benzylideneamino)phenyl]-4-oxoquinazolin-3-yl]-2-chlorophenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.13904 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.14632 240.3
[M+Na]+ 608.12826 260.5
[M+NH4]+ 603.17286 248.2
[M+K]+ 624.10220 245.0
[M-H]- 584.13176 253.6
[M+Na-2H]- 606.11371 255.5
[M]+ 585.13849 248.1
[M]- 585.13959 248.1
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.