CID 4463726

796886-78-7

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CC(C1=CC=C(O1)C(=O)O)N2CCCCC2

InChI

InChI=1S/C12H17NO3/c1-9(13-7-3-2-4-8-13)10-5-6-11(16-10)12(14)15/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)

InChIKey

GHIVIJCNBBEVPR-UHFFFAOYSA-N

Compound name

5-(1-piperidin-1-ylethyl)furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 223.12085 Da
Monoisotopic Mass: -0.3
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	150.9
[M+Na]+	246.110068	155.3
[M-H]-	222.113574	154.8
[M+NH4]+	241.154673	167.0
[M+K]+	262.084008	154.7
[M+H-H2O]+	206.118110	143.9
[M+HCOO]-	268.119051	167.5
[M+CH3COO]-	282.134701	185.2
[M+Na-2H]-	244.095516	151.8
[M]+	223.12030142	147.7
[M]-	223.12139858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe