CID 54061418

Ethyl 3-formylpentanoate

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CCC(CC(=O)OCC)C=O

InChI

InChI=1S/C8H14O3/c1-3-7(6-9)5-8(10)11-4-2/h6-7H,3-5H2,1-2H3

InChIKey

LZZHYKNTDFGKQG-UHFFFAOYSA-N

Compound name

ethyl 3-formylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 158.0943 Da
Monoisotopic Mass: 0.8
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]+	159.10158	135.1
[M+Na]+	181.08352	144.3
[M+NH4]+	176.12812	141.6
[M+K]+	197.05746	139.9
[M-H]-	157.08702	133.2
[M+Na-2H]-	179.06897	137.4
[M]+	158.09375	135.5
[M]-	158.09485	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe