PubChemLite - Vufb-12433 (C26H25ClF2N2S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCSC2=CC=C(C=C2)F)C3CC4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)Cl

InChI

InChI=1S/C26H25ClF2N2S2/c27-19-2-8-25-23(16-19)24(15-18-1-3-21(29)17-26(18)33-25)31-11-9-30(10-12-31)13-14-32-22-6-4-20(28)5-7-22/h1-8,16-17,24H,9-15H2

InChIKey

UZYGCRSOOZJJSW-UHFFFAOYSA-N

Compound name

1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine

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]+	503.11885	211.9
[M+Na]+	525.10079	218.8
[M-H]-	501.10429	216.5
[M+NH4]+	520.14539	219.3
[M+K]+	541.07473	213.3
[M+H-H2O]+	485.10883	201.4
[M+HCOO]-	547.10977	209.2
[M+CH3COO]-	561.12542	217.1
[M+Na-2H]-	523.08624	209.0
[M]+	502.11102	208.4
[M]-	502.11212	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.11885

211.9

[M+Na]+

525.10079

218.8

[M-H]-

501.10429

216.5

[M+NH4]+

520.14539

219.3

[M+K]+

541.07473

213.3

[M+H-H2O]+

485.10883

201.4

[M+HCOO]-

547.10977

209.2

[M+CH3COO]-

561.12542

217.1

[M+Na-2H]-

523.08624

209.0

[M]+

502.11102

208.4

[M]-

502.11212

208.4

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

Vufb-12433

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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