CID 61069534

2-(cycloheptyloxy)propanoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC(C(=O)O)OC1CCCCCC1

InChI

InChI=1S/C10H18O3/c1-8(10(11)12)13-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,11,12)

InChIKey

PKPHSTWFLKFNJV-UHFFFAOYSA-N

Compound name

2-cycloheptyloxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.1256 Da
Monoisotopic Mass: 2.4
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]+	187.132876	136.4
[M+Na]+	209.114818	137.6
[M-H]-	185.118324	138.6
[M+NH4]+	204.159423	153.5
[M+K]+	225.088758	141.9
[M+H-H2O]+	169.122860	131.6
[M+HCOO]-	231.123801	153.1
[M+CH3COO]-	245.139451	181.6
[M+Na-2H]-	207.100266	138.3
[M]+	186.12505142	129.9
[M]-	186.12614858	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.