CID 43403302

[1-(5-methylfuran-2-carbonyl)piperidin-3-yl]methanol

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CC1=CC=C(O1)C(=O)N2CCCC(C2)CO

InChI

InChI=1S/C12H17NO3/c1-9-4-5-11(16-9)12(15)13-6-2-3-10(7-13)8-14/h4-5,10,14H,2-3,6-8H2,1H3

InChIKey

TYULYZKVMPRXBK-UHFFFAOYSA-N

Compound name

[3-(hydroxymethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.12085 Da
Monoisotopic Mass: 1.2
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]+	224.128126	150.7
[M+Na]+	246.110068	156.4
[M-H]-	222.113574	154.9
[M+NH4]+	241.154673	167.3
[M+K]+	262.084008	155.2
[M+H-H2O]+	206.118110	143.9
[M+HCOO]-	268.119051	168.3
[M+CH3COO]-	282.134701	184.8
[M+Na-2H]-	244.095516	152.1
[M]+	223.12030142	148.5
[M]-	223.12139858	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.