CID 71863

Minepentate

Structural Information

Molecular Formula

C₁₈H₂₇NO₃

SMILES

CN(C)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2

InChI

InChI=1S/C18H27NO3/c1-19(2)12-13-21-14-15-22-17(20)18(10-6-7-11-18)16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-15H2,1-2H3

InChIKey

XZUULFZXNSIACY-UHFFFAOYSA-N

Compound name

2-[2-(dimethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 32
Patents: 305.1991 Da
Monoisotopic Mass: 3.0
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]+	306.206376	176.1
[M+Na]+	328.188318	178.8
[M-H]-	304.191824	182.7
[M+NH4]+	323.232923	194.3
[M+K]+	344.162258	177.7
[M+H-H2O]+	288.196360	168.4
[M+HCOO]-	350.197301	198.4
[M+CH3COO]-	364.212951	207.8
[M+Na-2H]-	326.173766	177.2
[M]+	305.19855142	178.2
[M]-	305.19964858	178.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe