PubChemLite - 85195-85-3 (C22H28FN3O3S2)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F

InChI

InChI=1S/C22H28FN3O3S2/c1-24(2)31(28,29)18-5-6-21-19(15-18)20(26-9-7-25(8-10-26)11-12-27)13-16-3-4-17(23)14-22(16)30-21/h3-6,14-15,20,27H,7-13H2,1-2H3

InChIKey

OKWZISDUPQFLIR-UHFFFAOYSA-N

Compound name

9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-N,N-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-3-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]+	466.16288	206.1
[M+Na]+	488.14482	209.2
[M-H]-	464.14832	209.1
[M+NH4]+	483.18942	213.2
[M+K]+	504.11876	208.4
[M+H-H2O]+	448.15286	197.2
[M+HCOO]-	510.15380	207.1
[M+CH3COO]-	524.16945	211.1
[M+Na-2H]-	486.13027	206.2
[M]+	465.15505	203.0
[M]-	465.15615	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.16288

206.1

[M+Na]+

488.14482

209.2

[M-H]-

464.14832

209.1

[M+NH4]+

483.18942

213.2

[M+K]+

504.11876

208.4

[M+H-H2O]+

448.15286

197.2

[M+HCOO]-

510.15380

207.1

[M+CH3COO]-

524.16945

211.1

[M+Na-2H]-

486.13027

206.2

[M]+

465.15505

203.0

[M]-

465.15615

203.0

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

85195-85-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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