CID 22757845

Octan-3-yl formate

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CCCCCC(CC)OC=O

InChI

InChI=1S/C9H18O2/c1-3-5-6-7-9(4-2)11-8-10/h8-9H,3-7H2,1-2H3

InChIKey

PPJCPDSDDKESKL-UHFFFAOYSA-N

Compound name

octan-3-yl formate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 166
Patents: 158.13068 Da
Monoisotopic Mass: 3.4
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	136.9
[M+Na]+	181.11990	146.7
[M+NH4]+	176.16450	144.3
[M+K]+	197.09384	140.8
[M-H]-	157.12340	136.0
[M+Na-2H]-	179.10535	139.9
[M]+	158.13013	137.8
[M]-	158.13123	137.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe