CID 3068375

Brn 4619073

Structural Information

Molecular Formula
C34H24ClN5OS
SMILES
C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=O)N3C5=C(C=C(C=C5)NC(=S)NC6=CC=CC=C6)Cl
InChI
InChI=1S/C34H24ClN5OS/c35-29-21-27(38-34(42)37-26-11-5-2-6-12-26)19-20-31(29)40-32(39-30-14-8-7-13-28(30)33(40)41)24-15-17-25(18-16-24)36-22-23-9-3-1-4-10-23/h1-22H,(H2,37,38,42)
InChIKey
WNTOIUYPEDSEMB-UHFFFAOYSA-N
Compound name
1-[4-[2-[4-(benzylideneamino)phenyl]-4-oxoquinazolin-3-yl]-3-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 239.1
[M+Na]+ 608.12826 246.3
[M-H]- 584.13176 252.5
[M+NH4]+ 603.17286 240.5
[M+K]+ 624.10220 235.1
[M+H-H2O]+ 568.13630 224.8
[M+HCOO]- 630.13724 251.4
[M+CH3COO]- 644.15289 244.6
[M+Na-2H]- 606.11371 242.8
[M]+ 585.13849 241.6
[M]- 585.13959 241.6
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.