CID 9882

Profadol

Structural Information

Molecular Formula

C₁₄H₂₁NO

SMILES

CCCC1(CCN(C1)C)C2=CC(=CC=C2)O

InChI

InChI=1S/C14H21NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h4-6,10,16H,3,7-9,11H2,1-2H3

InChIKey

VFUGCQKESINERB-UHFFFAOYSA-N

Compound name

3-(1-methyl-3-propylpyrrolidin-3-yl)phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 2139
Patents: 219.16231 Da
Monoisotopic Mass: 3.2
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]+	220.169586	151.7
[M+Na]+	242.151528	158.6
[M-H]-	218.155034	155.6
[M+NH4]+	237.196133	172.1
[M+K]+	258.125468	155.0
[M+H-H2O]+	202.159570	145.1
[M+HCOO]-	264.160511	171.5
[M+CH3COO]-	278.176161	186.4
[M+Na-2H]-	240.136976	154.5
[M]+	219.16176142	149.8
[M]-	219.16285858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe