PubChemLite - Vufb-12,335 (C28H28ClFN2OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl

InChI

InChI=1S/C28H28ClFN2OS/c29-22-9-12-28-24(19-22)25(18-21-4-1-2-6-27(21)34-28)32-16-14-31(15-17-32)13-3-5-26(33)20-7-10-23(30)11-8-20/h1-2,4,6-12,19,25H,3,5,13-18H2

InChIKey

IAZSROBCJXUXFG-UHFFFAOYSA-N

Compound name

4-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-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]+	495.16678	217.1
[M+Na]+	517.14872	222.5
[M-H]-	493.15222	223.1
[M+NH4]+	512.19332	224.0
[M+K]+	533.12266	217.8
[M+H-H2O]+	477.15676	206.0
[M+HCOO]-	539.15770	218.6
[M+CH3COO]-	553.17335	222.3
[M+Na-2H]-	515.13417	214.4
[M]+	494.15895	213.7
[M]-	494.16005	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.16678

217.1

[M+Na]+

517.14872

222.5

[M-H]-

493.15222

223.1

[M+NH4]+

512.19332

224.0

[M+K]+

533.12266

217.8

[M+H-H2O]+

477.15676

206.0

[M+HCOO]-

539.15770

218.6

[M+CH3COO]-

553.17335

222.3

[M+Na-2H]-

515.13417

214.4

[M]+

494.15895

213.7

[M]-

494.16005

213.7

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

Vufb-12,335

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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