CID 91162

Ethyl 2-acetylheptanoate

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CCCCCC(C(=O)C)C(=O)OCC

InChI

InChI=1S/C11H20O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h10H,4-8H2,1-3H3

InChIKey

XIGZBCUFFUBWDM-UHFFFAOYSA-N

Compound name

ethyl 2-acetylheptanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 283
Patents: 200.14125 Da
Monoisotopic Mass: 2.9
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]+	201.14853	148.2
[M+Na]+	223.13047	156.5
[M+NH4]+	218.17507	154.2
[M+K]+	239.10441	152.2
[M-H]-	199.13397	146.0
[M+Na-2H]-	221.11592	149.4
[M]+	200.14070	148.4
[M]-	200.14180	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe