CID 68587950

4-(methoxycarbonyl)oxane-4-carboxylic acid

Structural Information

Molecular Formula

C₈H₁₂O₅

SMILES

COC(=O)C1(CCOCC1)C(=O)O

InChI

InChI=1S/C8H12O5/c1-12-7(11)8(6(9)10)2-4-13-5-3-8/h2-5H2,1H3,(H,9,10)

InChIKey

AFDILZPEVGQEQU-UHFFFAOYSA-N

Compound name

4-methoxycarbonyloxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 188.06847 Da
Monoisotopic Mass: 0.0
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]+	189.07575	139.3
[M+Na]+	211.05769	147.7
[M+NH4]+	206.10229	146.8
[M+K]+	227.03163	143.4
[M-H]-	187.06119	139.4
[M+Na-2H]-	209.04314	142.9
[M]+	188.06792	140.2
[M]-	188.06902	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe