PubChemLite - 118526-02-6 (C28H19Br2ClN4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OCC2=NC3=C(C=C(C=C3Br)Br)C(=O)N2C4=CC=C(C=C4)NC(=S)NC5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H19Br2ClN4O2S/c29-17-14-23-26(24(30)15-17)34-25(16-37-22-4-2-1-3-5-22)35(27(23)36)21-12-10-20(11-13-21)33-28(38)32-19-8-6-18(31)7-9-19/h1-15H,16H2,(H2,32,33,38)

InChIKey

ICXREPYQVJDYGD-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-[4-[6,8-dibromo-4-oxo-2-(phenoxymethyl)quinazolin-3-yl]phenyl]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]+	668.93568	203.8
[M+Na]+	690.91762	212.6
[M-H]-	666.92112	215.1
[M+NH4]+	685.96222	209.9
[M+K]+	706.89156	195.6
[M+H-H2O]+	650.92566	208.6
[M+HCOO]-	712.92660	209.7
[M+CH3COO]-	726.94225	212.4
[M+Na-2H]-	688.90307	208.0
[M]+	667.92785	240.4
[M]-	667.92895	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.93568

203.8

[M+Na]+

690.91762

212.6

[M-H]-

666.92112

215.1

[M+NH4]+

685.96222

209.9

[M+K]+

706.89156

195.6

[M+H-H2O]+

650.92566

208.6

[M+HCOO]-

712.92660

209.7

[M+CH3COO]-

726.94225

212.4

[M+Na-2H]-

688.90307

208.0

[M]+

667.92785

240.4

[M]-

667.92895

240.4

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

118526-02-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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