CID 117396

Phenol, m-(3-butyl-1-(p-hydroxyphenethyl)-3-pyrrolidinyl)-, hydrochloride

Structural Information

Molecular Formula

C₂₂H₂₉NO₂

SMILES

CCCCC1(CCN(C1)CCC2=CC=C(C=C2)O)C3=CC(=CC=C3)O

InChI

InChI=1S/C22H29NO2/c1-2-3-12-22(19-5-4-6-21(25)16-19)13-15-23(17-22)14-11-18-7-9-20(24)10-8-18/h4-10,16,24-25H,2-3,11-15,17H2,1H3

InChIKey

APLWQUZBMDUOJY-UHFFFAOYSA-N

Compound name

3-[3-butyl-1-[2-(4-hydroxyphenyl)ethyl]pyrrolidin-3-yl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 339.21982 Da
Monoisotopic Mass: 5.4
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]+	340.227096	184.8
[M+Na]+	362.209038	189.8
[M-H]-	338.212544	190.0
[M+NH4]+	357.253643	199.2
[M+K]+	378.182978	183.5
[M+H-H2O]+	322.217080	176.1
[M+HCOO]-	384.218021	201.9
[M+CH3COO]-	398.233671	206.9
[M+Na-2H]-	360.194486	184.4
[M]+	339.21927142	183.1
[M]-	339.22036858	183.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe