CID 3068378

83408-67-7

Structural Information

Molecular Formula
C34H23Cl2N5OS
SMILES
C1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)N3C(=NC4=CC=CC=C4C3=O)C5=CC=C(C=C5)N=CC6=CC=C(C=C6)Cl)Cl
InChI
InChI=1S/C34H23Cl2N5OS/c35-24-14-10-22(11-15-24)21-37-25-16-12-23(13-17-25)32-40-30-9-5-4-8-28(30)33(42)41(32)31-19-18-27(20-29(31)36)39-34(43)38-26-6-2-1-3-7-26/h1-21H,(H2,38,39,43)
InChIKey
OBKGLTLAUOMVKH-UHFFFAOYSA-N
Compound name
1-[3-chloro-4-[2-[4-[(4-chlorophenyl)methylideneamino]phenyl]-4-oxoquinazolin-3-yl]phenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.10004 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.10732 244.2
[M+Na]+ 642.08926 252.4
[M-H]- 618.09276 257.0
[M+NH4]+ 637.13386 245.3
[M+K]+ 658.06320 241.3
[M+H-H2O]+ 602.09730 230.4
[M+HCOO]- 664.09824 251.7
[M+CH3COO]- 678.11389 249.3
[M+Na-2H]- 640.07471 246.4
[M]+ 619.09949 249.2
[M]- 619.10059 249.2
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.