PubChemLite - 847939-23-5 (C23H24N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)C(=CO2)CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C23H24N2O6S/c1-16-2-4-19-17(15-31-21(19)12-16)13-23(26)24-6-8-25(9-7-24)32(27,28)18-3-5-20-22(14-18)30-11-10-29-20/h2-5,12,14-15H,6-11,13H2,1H3

InChIKey

HJVYLFAPJPGKEE-UHFFFAOYSA-N

Compound name

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone

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]+	457.14278	203.9
[M+Na]+	479.12472	210.8
[M-H]-	455.12822	214.2
[M+NH4]+	474.16932	209.5
[M+K]+	495.09866	210.1
[M+H-H2O]+	439.13276	195.7
[M+HCOO]-	501.13370	210.5
[M+CH3COO]-	515.14935	212.2
[M+Na-2H]-	477.11017	205.8
[M]+	456.13495	207.9
[M]-	456.13605	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.14278

203.9

[M+Na]+

479.12472

210.8

[M-H]-

455.12822

214.2

[M+NH4]+

474.16932

209.5

[M+K]+

495.09866

210.1

[M+H-H2O]+

439.13276

195.7

[M+HCOO]-

501.13370

210.5

[M+CH3COO]-

515.14935

212.2

[M+Na-2H]-

477.11017

205.8

[M]+

456.13495

207.9

[M]-

456.13605

207.9

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

847939-23-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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