CID 14864

Carbonic acid, ethyl octynyl ester

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CCCCCCC#COC(=O)OCC

InChI

InChI=1S/C11H18O3/c1-3-5-6-7-8-9-10-14-11(12)13-4-2/h3-8H2,1-2H3

InChIKey

PYEYQVUFMQXYGR-UHFFFAOYSA-N

Compound name

ethyl oct-1-ynyl carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 198.1256 Da
Monoisotopic Mass: 4.4
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]+	199.132876	142.8
[M+Na]+	221.114818	150.9
[M-H]-	197.118324	142.1
[M+NH4]+	216.159423	160.4
[M+K]+	237.088758	149.5
[M+H-H2O]+	181.122860	131.7
[M+HCOO]-	243.123801	159.8
[M+CH3COO]-	257.139451	191.6
[M+Na-2H]-	219.100266	146.0
[M]+	198.12505142	142.4
[M]-	198.12614858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe