PubChemLite - Thiothixene (C23H29N3O2S2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C

InChI

InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-

InChIKey

GFBKORZTTCHDGY-UWVJOHFNSA-N

Compound name

(9Z)-N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-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]+	444.17738	201.5
[M+Na]+	466.15932	206.4
[M-H]-	442.16282	205.7
[M+NH4]+	461.20392	210.8
[M+K]+	482.13326	199.5
[M+H-H2O]+	426.16736	192.5
[M+HCOO]-	488.16830	204.7
[M+CH3COO]-	502.18395	207.9
[M+Na-2H]-	464.14477	203.3
[M]+	443.16955	202.1
[M]-	443.17065	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.17738

201.5

[M+Na]+

466.15932

206.4

[M-H]-

442.16282

205.7

[M+NH4]+

461.20392

210.8

[M+K]+

482.13326

199.5

[M+H-H2O]+

426.16736

192.5

[M+HCOO]-

488.16830

204.7

[M+CH3COO]-

502.18395

207.9

[M+Na-2H]-

464.14477

203.3

[M]+

443.16955

202.1

[M]-

443.17065

202.1

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

Thiothixene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe