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: 25
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]+	189.075746	137.7
[M+Na]+	211.057688	142.9
[M-H]-	187.061194	140.1
[M+NH4]+	206.102293	156.8
[M+K]+	227.031628	144.6
[M+H-H2O]+	171.065730	133.1
[M+HCOO]-	233.066671	155.3
[M+CH3COO]-	247.082321	176.0
[M+Na-2H]-	209.043136	143.0
[M]+	188.06792142	136.6
[M]-	188.06901858	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe