CID 95760

Heptyl acetoacetate

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CCCCCCCOC(=O)CC(=O)C

InChI

InChI=1S/C11H20O3/c1-3-4-5-6-7-8-14-11(13)9-10(2)12/h3-9H2,1-2H3

InChIKey

YAVJSVDUZGIQPQ-UHFFFAOYSA-N

Compound name

heptyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 291
Patents: 200.14125 Da
Monoisotopic Mass: 2.8
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]+	201.14853	148.2
[M+Na]+	223.13047	156.8
[M+NH4]+	218.17507	154.3
[M+K]+	239.10441	151.7
[M-H]-	199.13397	146.2
[M+Na-2H]-	221.11592	149.7
[M]+	200.14070	148.5
[M]-	200.14180	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe