CID 3068380

Brn 4623092

Structural Information

Molecular Formula
C34H23Cl2N5OS
SMILES
C1=CC=C(C=C1)NC(=S)NC2=C(C=CC(=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)32-39-30-9-5-4-8-28(30)33(42)41(32)27-18-19-29(36)31(20-27)40-34(43)38-26-6-2-1-3-7-26/h1-21H,(H2,38,40,43)
InChIKey
KWGBGDRPZONKSW-UHFFFAOYSA-N
Compound name
1-[2-chloro-5-[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 248.5
[M+Na]+ 642.08926 269.4
[M+NH4]+ 637.13386 256.4
[M+K]+ 658.06320 253.3
[M-H]- 618.09276 261.5
[M+Na-2H]- 640.07471 262.9
[M]+ 619.09949 256.6
[M]- 619.10059 256.6
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.