CID 62613220

1909317-24-3

Structural Information

Molecular Formula

C₁₃H₂₃NO₂

SMILES

C1CCC(C(=O)CC1)CN2CCCC2CO

InChI

InChI=1S/C13H23NO2/c15-10-12-6-4-8-14(12)9-11-5-2-1-3-7-13(11)16/h11-12,15H,1-10H2

InChIKey

HOETYDLHHVSXHM-UHFFFAOYSA-N

Compound name

2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]cycloheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.17288 Da
Monoisotopic Mass: 1.4
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]+	226.180156	152.1
[M+Na]+	248.162098	153.8
[M-H]-	224.165604	155.7
[M+NH4]+	243.206703	168.3
[M+K]+	264.136038	154.6
[M+H-H2O]+	208.170140	144.9
[M+HCOO]-	270.171081	167.4
[M+CH3COO]-	284.186731	187.8
[M+Na-2H]-	246.147546	151.1
[M]+	225.17233142	143.0
[M]-	225.17342858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.