PubChemLite - 28027-87-4 (C29H31F3N2O)

Structural Information

Molecular Formula

SMILES

C1CC2=CC=CC=C2N(C3=CC=CC=C31)CCCN4CCC(CC4)(C5=CC(=CC=C5)C(F)(F)F)O

InChI

InChI=1S/C29H31F3N2O/c30-29(31,32)25-10-5-9-24(21-25)28(35)15-19-33(20-16-28)17-6-18-34-26-11-3-1-7-22(26)13-14-23-8-2-4-12-27(23)34/h1-5,7-12,21,35H,6,13-20H2

InChIKey

NZBGLMRMUDPMOR-UHFFFAOYSA-N

Compound name

1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

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]+	481.24614	219.3
[M+Na]+	503.22808	223.8
[M-H]-	479.23158	222.3
[M+NH4]+	498.27268	226.3
[M+K]+	519.20202	218.3
[M+H-H2O]+	463.23612	205.4
[M+HCOO]-	525.23706	224.7
[M+CH3COO]-	539.25271	223.4
[M+Na-2H]-	501.21353	219.7
[M]+	480.23831	208.7
[M]-	480.23941	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.24614

219.3

[M+Na]+

503.22808

223.8

[M-H]-

479.23158

222.3

[M+NH4]+

498.27268

226.3

[M+K]+

519.20202

218.3

[M+H-H2O]+

463.23612

205.4

[M+HCOO]-

525.23706

224.7

[M+CH3COO]-

539.25271

223.4

[M+Na-2H]-

501.21353

219.7

[M]+

480.23831

208.7

[M]-

480.23941

208.7

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

28027-87-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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