CID 12295

Adipic acid monoethyl ester

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

CCOC(=O)CCCCC(=O)O

InChI

InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)

InChIKey

UZNLHJCCGYKCIL-UHFFFAOYSA-N

Compound name

6-ethoxy-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 4864
Patents: 174.0892 Da
Monoisotopic Mass: 0.6
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]+	175.09648	138.1
[M+Na]+	197.07842	144.2
[M-H]-	173.08192	136.8
[M+NH4]+	192.12302	157.6
[M+K]+	213.05236	144.2
[M+H-H2O]+	157.08646	133.2
[M+HCOO]-	219.08740	159.2
[M+CH3COO]-	233.10305	177.7
[M+Na-2H]-	195.06387	141.2
[M]+	174.08865	141.3
[M]-	174.08975	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe