CID 18952939

1-ethoxycycloheptane-1-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CCOC1(CCCCCC1)C(=O)O

InChI

InChI=1S/C10H18O3/c1-2-13-10(9(11)12)7-5-3-4-6-8-10/h2-8H2,1H3,(H,11,12)

InChIKey

FCMCUQITJZBIDV-UHFFFAOYSA-N

Compound name

1-ethoxycycloheptane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.1256 Da
Monoisotopic Mass: 2.2
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]+	187.13288	137.3
[M+Na]+	209.11482	139.6
[M-H]-	185.11832	139.7
[M+NH4]+	204.15942	156.3
[M+K]+	225.08876	142.9
[M+H-H2O]+	169.12286	132.9
[M+HCOO]-	231.12380	154.8
[M+CH3COO]-	245.13945	180.4
[M+Na-2H]-	207.10027	141.2
[M]+	186.12505	131.5
[M]-	186.12615	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe