PubChemLite - Thiourea, n-(4-(6-bromo-4-oxo-2-(phenoxymethyl)-3(4h)-quinazolinyl)phenyl)-n'-(4-chlorophenyl)- (C28H20BrClN4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OCC2=NC3=C(C=C(C=C3)Br)C(=O)N2C4=CC=C(C=C4)NC(=S)NC5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H20BrClN4O2S/c29-18-6-15-25-24(16-18)27(35)34(26(33-25)17-36-23-4-2-1-3-5-23)22-13-11-21(12-14-22)32-28(37)31-20-9-7-19(30)8-10-20/h1-16H,17H2,(H2,31,32,37)

InChIKey

BSAMTEJDXCCCBK-UHFFFAOYSA-N

Compound name

1-[4-[6-bromo-4-oxo-2-(phenoxymethyl)quinazolin-3-yl]phenyl]-3-(4-chlorophenyl)thiourea

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]+	591.02518	217.8
[M+Na]+	613.00712	228.2
[M-H]-	589.01062	230.1
[M+NH4]+	608.05172	224.0
[M+K]+	628.98106	212.6
[M+H-H2O]+	573.01516	213.2
[M+HCOO]-	635.01610	227.2
[M+CH3COO]-	649.03175	226.6
[M+Na-2H]-	610.99257	222.4
[M]+	590.01735	240.1
[M]-	590.01845	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.02518

217.8

[M+Na]+

613.00712

228.2

[M-H]-

589.01062

230.1

[M+NH4]+

608.05172

224.0

[M+K]+

628.98106

212.6

[M+H-H2O]+

573.01516

213.2

[M+HCOO]-

635.01610

227.2

[M+CH3COO]-

649.03175

226.6

[M+Na-2H]-

610.99257

222.4

[M]+

590.01735

240.1

[M]-

590.01845

240.1

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

Thiourea, n-(4-(6-bromo-4-oxo-2-(phenoxymethyl)-3(4h)-quinazolinyl)phenyl)-n'-(4-chlorophenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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