CID 45359295

Compound np-007909

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CCCCCCCC1C2=C(CO1)COC2=O

InChI

InChI=1S/C13H20O3/c1-2-3-4-5-6-7-11-12-10(8-15-11)9-16-13(12)14/h11H,2-9H2,1H3

InChIKey

RZJOQWGCSRXCLA-UHFFFAOYSA-N

Compound name

3-heptyl-3,6-dihydro-1H-furo[3,4-c]furan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.14125 Da
Monoisotopic Mass: 2.5
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]+	225.148526	153.0
[M+Na]+	247.130468	160.0
[M-H]-	223.133974	158.1
[M+NH4]+	242.175073	173.5
[M+K]+	263.104408	159.7
[M+H-H2O]+	207.138510	148.8
[M+HCOO]-	269.139451	173.5
[M+CH3COO]-	283.155101	189.5
[M+Na-2H]-	245.115916	155.8
[M]+	224.14070142	157.3
[M]-	224.14179858	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.