PubChemLite - 59849-49-9 (C24H28FN3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)SC3=C(C=C(C=C3)F)C(C2)N4CCN(CC4)CCN5CCOC5=O

InChI

InChI=1S/C24H28FN3O2S/c1-17-2-4-22-18(14-17)15-21(20-16-19(25)3-5-23(20)31-22)27-9-6-26(7-10-27)8-11-28-12-13-30-24(28)29/h2-5,14,16,21H,6-13,15H2,1H3

InChIKey

PUILADRSZIIQMY-UHFFFAOYSA-N

Compound name

3-[2-[4-(3-fluoro-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one

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]+	442.19591	207.1
[M+Na]+	464.17785	212.4
[M-H]-	440.18135	213.7
[M+NH4]+	459.22245	214.7
[M+K]+	480.15179	209.8
[M+H-H2O]+	424.18589	196.2
[M+HCOO]-	486.18683	211.4
[M+CH3COO]-	500.20248	213.2
[M+Na-2H]-	462.16330	201.9
[M]+	441.18808	201.9
[M]-	441.18918	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.19591

207.1

[M+Na]+

464.17785

212.4

[M-H]-

440.18135

213.7

[M+NH4]+

459.22245

214.7

[M+K]+

480.15179

209.8

[M+H-H2O]+

424.18589

196.2

[M+HCOO]-

486.18683

211.4

[M+CH3COO]-

500.20248

213.2

[M+Na-2H]-

462.16330

201.9

[M]+

441.18808

201.9

[M]-

441.18918

201.9

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

59849-49-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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