PubChemLite - 24472-63-7 (C24H31N3O3S2)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)C1=CC\2=C(C=C1)SC3=CC=CC=C3/C2=C\CCN4CCN(CC4)CCO

InChI

InChI=1S/C24H31N3O3S2/c1-25(2)32(29,30)19-9-10-24-22(18-19)20(21-6-3-4-8-23(21)31-24)7-5-11-26-12-14-27(15-13-26)16-17-28/h3-4,6-10,18,28H,5,11-17H2,1-2H3/b20-7+

InChIKey

KBAIWEWSBMTDBF-IFRROFPPSA-N

Compound name

(9E)-9-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene]-N,N-dimethylthioxanthene-2-sulfonamide

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]+	474.18798	207.2
[M+Na]+	496.16992	210.8
[M-H]-	472.17342	209.7
[M+NH4]+	491.21452	214.4
[M+K]+	512.14386	203.6
[M+H-H2O]+	456.17796	198.4
[M+HCOO]-	518.17890	208.8
[M+CH3COO]-	532.19455	235.6
[M+Na-2H]-	494.15537	209.0
[M]+	473.18015	207.8
[M]-	473.18125	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.18798

207.2

[M+Na]+

496.16992

210.8

[M-H]-

472.17342

209.7

[M+NH4]+

491.21452

214.4

[M+K]+

512.14386

203.6

[M+H-H2O]+

456.17796

198.4

[M+HCOO]-

518.17890

208.8

[M+CH3COO]-

532.19455

235.6

[M+Na-2H]-

494.15537

209.0

[M]+

473.18015

207.8

[M]-

473.18125

207.8

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

24472-63-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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