CID 44150644

Dtxsid90936622

Structural Information

Molecular Formula

C₂₀H₃₁NO₂S

SMILES

C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CC=CS3

InChI

InChI=1S/C20H31NO2S/c22-20(23-15-14-21-12-6-1-2-7-13-21)19(18-11-8-16-24-18)17-9-4-3-5-10-17/h8,11,16-17,19H,1-7,9-10,12-15H2

InChIKey

NGFWHXSMZXRXOX-UHFFFAOYSA-N

Compound name

2-(azepan-1-yl)ethyl 2-cyclohexyl-2-thiophen-2-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 349.20755 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]+	350.214826	187.1
[M+Na]+	372.196768	184.5
[M-H]-	348.200274	193.3
[M+NH4]+	367.241373	198.6
[M+K]+	388.170708	185.0
[M+H-H2O]+	332.204810	178.4
[M+HCOO]-	394.205751	195.1
[M+CH3COO]-	408.221401	208.5
[M+Na-2H]-	370.182216	180.5
[M]+	349.20700142	178.6
[M]-	349.20809858	178.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe