CID 122959

Ethyl cycloheptanecarboxylate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCOC(=O)C1CCCCCC1

InChI

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

InChIKey

ADVNPUHITOJNRW-UHFFFAOYSA-N

Compound name

ethyl cycloheptanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 170.13068 Da
Monoisotopic Mass: 3.1
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]+	171.137956	133.3
[M+Na]+	193.119898	135.3
[M-H]-	169.123404	136.8
[M+NH4]+	188.164503	152.0
[M+K]+	209.093838	139.2
[M+H-H2O]+	153.127940	128.5
[M+HCOO]-	215.128881	152.2
[M+CH3COO]-	229.144531	180.8
[M+Na-2H]-	191.105346	136.8
[M]+	170.13013142	127.7
[M]-	170.13122858	127.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe