CID 66114

Ethyl hydrogen glutarate

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

CCOC(=O)CCCC(=O)O

InChI

InChI=1S/C7H12O4/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3,(H,8,9)

InChIKey

MYMNBFURSYZQBR-UHFFFAOYSA-N

Compound name

5-ethoxy-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4107
Patents: 160.07356 Da
Monoisotopic Mass: 0.3
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]+	161.08084	133.4
[M+Na]+	183.06278	140.0
[M-H]-	159.06628	132.3
[M+NH4]+	178.10738	153.5
[M+K]+	199.03672	140.2
[M+H-H2O]+	143.07082	128.8
[M+HCOO]-	205.07176	154.8
[M+CH3COO]-	219.08741	174.7
[M+Na-2H]-	181.04823	137.0
[M]+	160.07301	136.2
[M]-	160.07411	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe