CID 554083

Methyl oct-7-ynoate

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

COC(=O)CCCCCC#C

InChI

InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h1H,4-8H2,2H3

InChIKey

ZOSMTPMVTGVSDE-UHFFFAOYSA-N

Compound name

methyl oct-7-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 154.09938 Da
Monoisotopic Mass: 2.5
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]+	155.106656	131.7
[M+Na]+	177.088598	140.5
[M-H]-	153.092104	131.3
[M+NH4]+	172.133203	150.8
[M+K]+	193.062538	139.0
[M+H-H2O]+	137.096640	121.1
[M+HCOO]-	199.097581	149.0
[M+CH3COO]-	213.113231	186.3
[M+Na-2H]-	175.074046	135.8
[M]+	154.09883142	129.6
[M]-	154.09992858	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe