CID 106864

Einecs 267-305-0

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

C1C(C(=O)C(CO1)CO)CO

InChI

InChI=1S/C7H12O4/c8-1-5-3-11-4-6(2-9)7(5)10/h5-6,8-9H,1-4H2

InChIKey

RYGCGBYTXDCDPZ-UHFFFAOYSA-N

Compound name

3,5-bis(hydroxymethyl)oxan-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 160.07356 Da
Monoisotopic Mass: -1.2
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	131.6
[M+Na]+	183.06278	137.9
[M-H]-	159.06628	132.9
[M+NH4]+	178.10738	149.8
[M+K]+	199.03672	137.7
[M+H-H2O]+	143.07082	126.7
[M+HCOO]-	205.07176	149.6
[M+CH3COO]-	219.08741	170.9
[M+Na-2H]-	181.04823	136.6
[M]+	160.07301	129.3
[M]-	160.07411	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe