CID 43343

Carbanilic acid, o-(heptyloxy)-, 2-(hexahydro-1h-azepin-1-yl)ethyl ester, hydrochloride

Structural Information

Molecular Formula

C₂₂H₃₆N₂O₃

SMILES

CCCCCCCOC1=CC=CC=C1NC(=O)OCCN2CCCCCC2

InChI

InChI=1S/C22H36N2O3/c1-2-3-4-7-12-18-26-21-14-9-8-13-20(21)23-22(25)27-19-17-24-15-10-5-6-11-16-24/h8-9,13-14H,2-7,10-12,15-19H2,1H3,(H,23,25)

InChIKey

KLDYSQQNJFXXIA-UHFFFAOYSA-N

Compound name

2-(azepan-1-yl)ethyl N-(2-heptoxyphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 376.27258 Da
Monoisotopic Mass: 5.6
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]+	377.279856	192.4
[M+Na]+	399.261798	191.0
[M-H]-	375.265304	196.1
[M+NH4]+	394.306403	201.3
[M+K]+	415.235738	192.5
[M+H-H2O]+	359.269840	182.5
[M+HCOO]-	421.270781	208.7
[M+CH3COO]-	435.286431	219.8
[M+Na-2H]-	397.247246	191.7
[M]+	376.27203142	189.7
[M]-	376.27312858	189.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.