PubChemLite - Vufb-12390 (C30H40ClFN2O2S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OCCN1CCN(CC1)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C30H40ClFN2O2S/c1-2-3-4-5-6-7-8-9-30(35)36-19-18-33-14-16-34(17-15-33)27-20-23-10-12-25(32)22-29(23)37-28-13-11-24(31)21-26(27)28/h10-13,21-22,27H,2-9,14-20H2,1H3

InChIKey

CBAGYBMHYIDUSY-UHFFFAOYSA-N

Compound name

2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl decanoate

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]+	547.25558	229.6
[M+Na]+	569.23752	232.3
[M-H]-	545.24102	231.9
[M+NH4]+	564.28212	235.0
[M+K]+	585.21146	228.4
[M+H-H2O]+	529.24556	218.5
[M+HCOO]-	591.24650	229.3
[M+CH3COO]-	605.26215	233.1
[M+Na-2H]-	567.22297	224.3
[M]+	546.24775	230.3
[M]-	546.24885	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.25558

229.6

[M+Na]+

569.23752

232.3

[M-H]-

545.24102

231.9

[M+NH4]+

564.28212

235.0

[M+K]+

585.21146

228.4

[M+H-H2O]+

529.24556

218.5

[M+HCOO]-

591.24650

229.3

[M+CH3COO]-

605.26215

233.1

[M+Na-2H]-

567.22297

224.3

[M]+

546.24775

230.3

[M]-

546.24885

230.3

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

Vufb-12390

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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