PubChemLite - 477329-52-5 (C24H18ClN3O4S)

Structural Information

Molecular Formula

SMILES

C1COC2=C(O1)C=CC(=C2)NC(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H18ClN3O4S/c25-15-5-8-17(9-6-15)28-23(30)18-3-1-2-4-19(18)27-24(28)33-14-22(29)26-16-7-10-20-21(13-16)32-12-11-31-20/h1-10,13H,11-12,14H2,(H,26,29)

InChIKey

YGMOPPWLUUCHJU-UHFFFAOYSA-N

Compound name

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

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]+	480.07793	209.2
[M+Na]+	502.05987	217.7
[M-H]-	478.06337	218.6
[M+NH4]+	497.10447	214.0
[M+K]+	518.03381	212.8
[M+H-H2O]+	462.06791	198.2
[M+HCOO]-	524.06885	215.3
[M+CH3COO]-	538.08450	216.9
[M+Na-2H]-	500.04532	213.3
[M]+	479.07010	215.0
[M]-	479.07120	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.07793

209.2

[M+Na]+

502.05987

217.7

[M-H]-

478.06337

218.6

[M+NH4]+

497.10447

214.0

[M+K]+

518.03381

212.8

[M+H-H2O]+

462.06791

198.2

[M+HCOO]-

524.06885

215.3

[M+CH3COO]-

538.08450

216.9

[M+Na-2H]-

500.04532

213.3

[M]+

479.07010

215.0

[M]-

479.07120

215.0

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

477329-52-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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