CID 21282403

3-ethoxypentanoate

Structural Information

Molecular Formula

C₇H₁₄O₃

SMILES

CCC(CC(=O)O)OCC

InChI

InChI=1S/C7H14O3/c1-3-6(10-4-2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

InChIKey

KGQIPOITYJJHSU-UHFFFAOYSA-N

Compound name

3-ethoxypentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4815
Patents: 146.0943 Da
Monoisotopic Mass: 0.9
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]+	147.101576	132.2
[M+Na]+	169.083518	138.4
[M-H]-	145.087024	131.1
[M+NH4]+	164.128123	152.9
[M+K]+	185.057458	138.8
[M+H-H2O]+	129.091560	127.7
[M+HCOO]-	191.092501	153.1
[M+CH3COO]-	205.108151	174.2
[M+Na-2H]-	167.068966	135.7
[M]+	146.09375142	134.3
[M]-	146.09484858	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe