CID 20460412

Ethyl 1-formylcyclopentane-1-carboxylate

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CCOC(=O)C1(CCCC1)C=O

InChI

InChI=1S/C9H14O3/c1-2-12-8(11)9(7-10)5-3-4-6-9/h7H,2-6H2,1H3

InChIKey

XAQBQBBBZHHWNA-UHFFFAOYSA-N

Compound name

ethyl 1-formylcyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 170.0943 Da
Monoisotopic Mass: 1.5
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]+	171.10158	137.2
[M+Na]+	193.08352	143.7
[M-H]-	169.08702	140.4
[M+NH4]+	188.12812	161.1
[M+K]+	209.05746	143.3
[M+H-H2O]+	153.09156	132.8
[M+HCOO]-	215.09250	159.7
[M+CH3COO]-	229.10815	176.2
[M+Na-2H]-	191.06897	141.2
[M]+	170.09375	137.5
[M]-	170.09485	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe