CID 537615

Heptan-3-yl acetate

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CCCCC(CC)OC(=O)C

InChI

InChI=1S/C9H18O2/c1-4-6-7-9(5-2)11-8(3)10/h9H,4-7H2,1-3H3

InChIKey

QICIMADZMWGDTQ-UHFFFAOYSA-N

Compound name

heptan-3-yl acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 180
Patents: 158.13068 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]+	159.13796	137.3
[M+Na]+	181.11990	146.8
[M+NH4]+	176.16450	144.6
[M+K]+	197.09384	141.7
[M-H]-	157.12340	136.2
[M+Na-2H]-	179.10535	139.9
[M]+	158.13013	138.1
[M]-	158.13123	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe