CID 5311189

Preclamol

Structural Information

Molecular Formula

C₁₄H₂₁NO

SMILES

CCCN1CCC[C@H](C1)C2=CC(=CC=C2)O

InChI

InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3/t13-/m1/s1

InChIKey

HTSNFXAICLXZMA-CYBMUJFWSA-N

Compound name

3-[(3S)-1-propylpiperidin-3-yl]phenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 383
References: 645
Patents: 219.16231 Da
Monoisotopic Mass: 3.0
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	152.5
[M+Na]+	242.151528	157.4
[M-H]-	218.155034	155.6
[M+NH4]+	237.196133	168.8
[M+K]+	258.125468	153.7
[M+H-H2O]+	202.159570	144.7
[M+HCOO]-	264.160511	169.9
[M+CH3COO]-	278.176161	187.3
[M+Na-2H]-	240.136976	155.6
[M]+	219.16176142	148.1
[M]-	219.16285858	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe