CID 77313

Methyl cyclooctanecarboxylate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

COC(=O)C1CCCCCCC1

InChI

InChI=1S/C10H18O2/c1-12-10(11)9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3

InChIKey

RGWPTUUKSDBWRA-UHFFFAOYSA-N

Compound name

methyl cyclooctanecarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 57
Patents: 170.13068 Da
Monoisotopic Mass: 3.3
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]+	171.13796	146.3
[M+Na]+	193.11990	150.0
[M-H]-	169.12340	147.8
[M+NH4]+	188.16450	155.5
[M+K]+	209.09384	150.9
[M+H-H2O]+	153.12794	142.9
[M+HCOO]-	215.12888	155.0
[M+CH3COO]-	229.14453	220.2
[M+Na-2H]-	191.10535	146.2
[M]+	170.13013	144.7
[M]-	170.13123	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe