CID 78829

5150-93-6

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

CCCCOC(=O)CCC(=O)O

InChI

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

InChIKey

OGYSYXDNLPNNPW-UHFFFAOYSA-N

Compound name

4-butoxy-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1598
Patents: 174.0892 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]+	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