PubChemLite - Vufb-14131 (C31H34ClF2N3O2)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C=C(C=C2)F)N(C1)CCN3CCN(CC3)CCOC(=O)C4=CC=CC=C4Cl)C5=CC=C(C=C5)F

InChI

InChI=1S/C31H34ClF2N3O2/c32-29-6-2-1-4-28(29)31(38)39-21-20-36-16-14-35(15-17-36)18-19-37-13-3-5-26(23-7-9-24(33)10-8-23)27-12-11-25(34)22-30(27)37/h1-2,4,6-12,22,26H,3,5,13-21H2

InChIKey

TYEPZANJRJRDRR-UHFFFAOYSA-N

Compound name

2-[4-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperazin-1-yl]ethyl 2-chlorobenzoate

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]+	554.23808	234.9
[M+Na]+	576.22002	239.0
[M-H]-	552.22352	240.0
[M+NH4]+	571.26462	236.2
[M+K]+	592.19396	234.2
[M+H-H2O]+	536.22806	218.5
[M+HCOO]-	598.22900	237.5
[M+CH3COO]-	612.24465	237.9
[M+Na-2H]-	574.20547	229.5
[M]+	553.23025	228.6
[M]-	553.23135	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.23808

234.9

[M+Na]+

576.22002

239.0

[M-H]-

552.22352

240.0

[M+NH4]+

571.26462

236.2

[M+K]+

592.19396

234.2

[M+H-H2O]+

536.22806

218.5

[M+HCOO]-

598.22900

237.5

[M+CH3COO]-

612.24465

237.9

[M+Na-2H]-

574.20547

229.5

[M]+

553.23025

228.6

[M]-

553.23135

228.6

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

Vufb-14131

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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