CID 165771112

3-(1,3-dioxan-4-yl)propanoicacid

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

C1COCOC1CCC(=O)O

InChI

InChI=1S/C7H12O4/c8-7(9)2-1-6-3-4-10-5-11-6/h6H,1-5H2,(H,8,9)

InChIKey

QLSLIMCCBKKAMD-UHFFFAOYSA-N

Compound name

3-(1,3-dioxan-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 160.07356 Da
Monoisotopic Mass: 0.1
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	132.8
[M+Na]+	183.06278	142.4
[M+NH4]+	178.10738	139.9
[M+K]+	199.03672	139.1
[M-H]-	159.06628	135.4
[M+Na-2H]-	181.04823	135.5
[M]+	160.07301	134.6
[M]-	160.07411	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.