CID 105643

Furfurylidene octanal

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CCCCCCC(=CC1=CC=CO1)C=O

InChI

InChI=1S/C13H18O2/c1-2-3-4-5-7-12(11-14)10-13-8-6-9-15-13/h6,8-11H,2-5,7H2,1H3

InChIKey

QKPFFKNZHHNNSQ-UHFFFAOYSA-N

Compound name

2-(furan-2-ylmethylidene)octanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 6
Patents: 206.13068 Da
Monoisotopic Mass: 3.9
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]+	207.137956	150.1
[M+Na]+	229.119898	156.2
[M-H]-	205.123404	153.6
[M+NH4]+	224.164503	169.5
[M+K]+	245.093838	154.7
[M+H-H2O]+	189.127940	144.2
[M+HCOO]-	251.128881	173.0
[M+CH3COO]-	265.144531	185.9
[M+Na-2H]-	227.105346	153.5
[M]+	206.13013142	153.5
[M]-	206.13122858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe