CID 61306

Furethidine

Structural Information

Molecular Formula

C₂₁H₃₁NO₄

SMILES

CCOC(=O)C1(CCN(CC1)CCOCC2CCCO2)C3=CC=CC=C3

InChI

InChI=1S/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3

InChIKey

NNCOZXNZFLUYGG-UHFFFAOYSA-N

Compound name

ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenylpiperidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 674
Patents: 361.2253 Da
Monoisotopic Mass: 2.7
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]+	362.232576	189.4
[M+Na]+	384.214518	190.6
[M-H]-	360.218024	196.1
[M+NH4]+	379.259123	201.8
[M+K]+	400.188458	189.0
[M+H-H2O]+	344.222560	179.9
[M+HCOO]-	406.223501	204.0
[M+CH3COO]-	420.239151	211.3
[M+Na-2H]-	382.199966	188.4
[M]+	361.22475142	187.9
[M]-	361.22584858	187.9

Literature stripe

literature stripe

Patent stripe

patents stripe