CID 3020028

1-hexylallyl formate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCCCCCC(C=C)OC=O

InChI

InChI=1S/C10H18O2/c1-3-5-6-7-8-10(4-2)12-9-11/h4,9-10H,2-3,5-8H2,1H3

InChIKey

BNHJRSKWTCEYEL-UHFFFAOYSA-N

Compound name

non-1-en-3-yl formate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 170.13068 Da
Monoisotopic Mass: 3.7
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]+	171.137956	140.5
[M+Na]+	193.119898	146.4
[M-H]-	169.123404	140.2
[M+NH4]+	188.164503	161.0
[M+K]+	209.093838	145.4
[M+H-H2O]+	153.127940	135.4
[M+HCOO]-	215.128881	162.9
[M+CH3COO]-	229.144531	182.3
[M+Na-2H]-	191.105346	144.3
[M]+	170.13013142	144.2
[M]-	170.13122858	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe