CID 43337

Carbanilic acid, p-(pentyloxy)-, 2-(hexahydro-1h-azepin-1-yl)ethyl ester, hydrochloride

Structural Information

Molecular Formula

C₂₀H₃₂N₂O₃

SMILES

CCCCCOC1=CC=C(C=C1)NC(=O)OCCN2CCCCCC2

InChI

InChI=1S/C20H32N2O3/c1-2-3-8-16-24-19-11-9-18(10-12-19)21-20(23)25-17-15-22-13-6-4-5-7-14-22/h9-12H,2-8,13-17H2,1H3,(H,21,23)

InChIKey

VYBYYVFPBQMNPL-UHFFFAOYSA-N

Compound name

2-(azepan-1-yl)ethyl N-(4-pentoxyphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 348.2413 Da
Monoisotopic Mass: 4.5
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]+	349.248576	184.0
[M+Na]+	371.230518	183.5
[M-H]-	347.234024	188.1
[M+NH4]+	366.275123	194.0
[M+K]+	387.204458	185.4
[M+H-H2O]+	331.238560	174.5
[M+HCOO]-	393.239501	201.0
[M+CH3COO]-	407.255151	214.3
[M+Na-2H]-	369.215966	184.3
[M]+	348.24075142	180.7
[M]-	348.24184858	180.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.