CID 8176

Octyl formate

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CCCCCCCCOC=O

InChI

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

InChIKey

AVBRYQRTMPHARE-UHFFFAOYSA-N

Compound name

octyl formate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 6318
Patents: 158.13068 Da
Monoisotopic Mass: 3.5
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]+	159.13796	137.0
[M+Na]+	181.11990	143.3
[M-H]-	157.12340	136.7
[M+NH4]+	176.16450	158.1
[M+K]+	197.09384	142.7
[M+H-H2O]+	141.12794	131.9
[M+HCOO]-	203.12888	160.5
[M+CH3COO]-	217.14453	179.4
[M+Na-2H]-	179.10535	142.6
[M]+	158.13013	141.7
[M]-	158.13123	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe