CID 13860557

115996-72-0

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

COC(=O)C1(CCOCC1)O

InChI

InChI=1S/C7H12O4/c1-10-6(8)7(9)2-4-11-5-3-7/h9H,2-5H2,1H3

InChIKey

YMKUGBABAIVMLG-UHFFFAOYSA-N

Compound name

methyl 4-hydroxyoxane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
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	132.9
[M+Na]+	183.06278	142.3
[M+NH4]+	178.10738	141.6
[M+K]+	199.03672	137.0
[M-H]-	159.06628	134.1
[M+Na-2H]-	181.04823	137.7
[M]+	160.07301	134.4
[M]-	160.07411	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe