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

6
Annotation Hits: 0
References: 163
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]+	159.137956	137.5
[M+Na]+	181.119898	143.6
[M-H]-	157.123404	137.4
[M+NH4]+	176.164503	158.6
[M+K]+	197.093838	143.5
[M+H-H2O]+	141.127940	132.6
[M+HCOO]-	203.128881	160.1
[M+CH3COO]-	217.144531	180.2
[M+Na-2H]-	179.105346	141.8
[M]+	158.13013142	141.6
[M]-	158.13122858	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe