PubChemLite - 618880-49-2 (C24H19Br2N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)Br)NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)OC)Br

InChI

InChI=1S/C24H19Br2N3O3S/c1-14-11-18(25)22(19(26)12-14)28-21(30)13-33-24-27-20-6-4-3-5-17(20)23(31)29(24)15-7-9-16(32-2)10-8-15/h3-12H,13H2,1-2H3,(H,28,30)

InChIKey

HLQYUXPUUBEEPY-UHFFFAOYSA-N

Compound name

N-(2,6-dibromo-4-methylphenyl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

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]+	587.95868	187.6
[M+Na]+	609.94062	197.1
[M-H]-	585.94412	197.5
[M+NH4]+	604.98522	196.3
[M+K]+	625.91456	181.2
[M+H-H2O]+	569.94866	193.1
[M+HCOO]-	631.94960	196.8
[M+CH3COO]-	645.96525	197.8
[M+Na-2H]-	607.92607	191.4
[M]+	586.95085	225.6
[M]-	586.95195	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.95868

187.6

[M+Na]+

609.94062

197.1

[M-H]-

585.94412

197.5

[M+NH4]+

604.98522

196.3

[M+K]+

625.91456

181.2

[M+H-H2O]+

569.94866

193.1

[M+HCOO]-

631.94960

196.8

[M+CH3COO]-

645.96525

197.8

[M+Na-2H]-

607.92607

191.4

[M]+

586.95085

225.6

[M]-

586.95195

225.6

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

618880-49-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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