CID 15215405

Methyl 1-acetylcyclopentane-1-carboxylate

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

CC(=O)C1(CCCC1)C(=O)OC

InChI

InChI=1S/C9H14O3/c1-7(10)9(8(11)12-2)5-3-4-6-9/h3-6H2,1-2H3

InChIKey

LNBQBXOKRKWVLJ-UHFFFAOYSA-N

Compound name

methyl 1-acetylcyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 170.0943 Da
Monoisotopic Mass: 1.4
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]+	171.101576	137.4
[M+Na]+	193.083518	143.7
[M-H]-	169.087024	140.7
[M+NH4]+	188.128123	161.3
[M+K]+	209.057458	143.8
[M+H-H2O]+	153.091560	133.3
[M+HCOO]-	215.092501	158.9
[M+CH3COO]-	229.108151	177.0
[M+Na-2H]-	191.068966	140.2
[M]+	170.09375142	137.0
[M]-	170.09484858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe