CID 50127

Vufb3087

Structural Information

Molecular Formula

C₂₀H₂₄ClNO

SMILES

CN(C)CCCC1(C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl)O

InChI

InChI=1S/C20H24ClNO/c1-22(2)13-5-12-20(23)18-7-4-3-6-15(18)8-9-16-10-11-17(21)14-19(16)20/h3-4,6-7,10-11,14,23H,5,8-9,12-13H2,1-2H3

InChIKey

AHRUSQYBCBSXJJ-UHFFFAOYSA-N

Compound name

5-chloro-2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.15463 Da
Monoisotopic Mass: 4.2
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]+	330.161906	176.5
[M+Na]+	352.143848	184.1
[M-H]-	328.147354	182.5
[M+NH4]+	347.188453	194.7
[M+K]+	368.117788	182.0
[M+H-H2O]+	312.151890	171.2
[M+HCOO]-	374.152831	191.3
[M+CH3COO]-	388.168481	187.1
[M+Na-2H]-	350.129296	181.4
[M]+	329.15408142	177.0
[M]-	329.15517858	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.