CID 6022918

2-furfurylidene-1-heptanal

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CCCCC/C(=C\C1=CC=CO1)/C=O

InChI

InChI=1S/C12H16O2/c1-2-3-4-6-11(10-13)9-12-7-5-8-14-12/h5,7-10H,2-4,6H2,1H3/b11-9+

InChIKey

VYGHECBPCQNYIS-PKNBQFBNSA-N

Compound name

(2E)-2-(furan-2-ylmethylidene)heptanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 192.11504 Da
Monoisotopic Mass: 3.3
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]+	193.12232	145.4
[M+Na]+	215.10426	151.9
[M-H]-	191.10776	149.0
[M+NH4]+	210.14886	165.3
[M+K]+	231.07820	150.6
[M+H-H2O]+	175.11230	139.7
[M+HCOO]-	237.11324	168.6
[M+CH3COO]-	251.12889	182.9
[M+Na-2H]-	213.08971	149.3
[M]+	192.11449	148.4
[M]-	192.11559	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe