CID 2326

Benproperine

Structural Information

Molecular Formula

C₂₁H₂₇NO

SMILES

CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3

InChI

InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3

InChIKey

JTUQXGZRVLWBCR-UHFFFAOYSA-N

Compound name

1-[1-(2-benzylphenoxy)propan-2-yl]piperidine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 11
References: 1927
Patents: 309.20926 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

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]+	310.21654	177.2
[M+Na]+	332.19848	179.4
[M-H]-	308.20198	183.5
[M+NH4]+	327.24308	189.3
[M+K]+	348.17242	174.6
[M+H-H2O]+	292.20652	166.6
[M+HCOO]-	354.20746	194.0
[M+CH3COO]-	368.22311	206.5
[M+Na-2H]-	330.18393	178.9
[M]+	309.20871	173.1
[M]-	309.20981	173.1

Literature stripe

literature stripe

Patent stripe

patents stripe