N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide (C25H21N3O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C25H21N3O5S/c1-31-18-9-7-17(8-10-18)28-24(30)19-4-2-3-5-20(19)27-25(28)34-15-23(29)26-16-6-11-21-22(14-16)33-13-12-32-21/h2-11,14H,12-13,15H2,1H3,(H,26,29)

InChIKey

DQOKRFFQLNVLSB-UHFFFAOYSA-N

Compound name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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]+	476.127456	210.7
[M+Na]+	498.109398	217.7
[M-H]-	474.112904	220.0
[M+NH4]+	493.154003	214.4
[M+K]+	514.083338	214.2
[M+H-H2O]+	458.117440	198.7
[M+HCOO]-	520.118381	221.1
[M+CH3COO]-	534.134031	218.1
[M+Na-2H]-	496.094846	215.0
[M]+	475.11963142	215.6
[M]-	475.12072858	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.127456

210.7

[M+Na]+

498.109398

217.7

[M-H]-

474.112904

220.0

[M+NH4]+

493.154003

214.4

[M+K]+

514.083338

214.2

[M+H-H2O]+

458.117440

198.7

[M+HCOO]-

520.118381

221.1

[M+CH3COO]-

534.134031

218.1

[M+Na-2H]-

496.094846

215.0

[M]+

475.11963142

215.6

[M]-

475.12072858

215.6

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe