83408-67-7 (C34H23Cl2N5OS)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	620.107316	244.2
[M+Na]+	642.089258	252.4
[M-H]-	618.092764	257.0
[M+NH4]+	637.133863	245.3
[M+K]+	658.063198	241.3
[M+H-H2O]+	602.097300	230.4
[M+HCOO]-	664.098241	251.7
[M+CH3COO]-	678.113891	249.3
[M+Na-2H]-	640.074706	246.4
[M]+	619.09949142	249.2
[M]-	619.10058858	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.107316

244.2

[M+Na]+

642.089258

252.4

[M-H]-

618.092764

257.0

[M+NH4]+

637.133863

245.3

[M+K]+

658.063198

241.3

[M+H-H2O]+

602.097300

230.4

[M+HCOO]-

664.098241

251.7

[M+CH3COO]-

678.113891

249.3

[M+Na-2H]-

640.074706

246.4

[M]+

619.09949142

249.2

[M]-

619.10058858

249.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

83408-67-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe