CID 21252275

Solerol

Structural Information

Molecular Formula

C₆H₁₀O₄

SMILES

C1CC(=O)OCC(C1O)O

InChI

InChI=1S/C6H10O4/c7-4-1-2-6(9)10-3-5(4)8/h4-5,7-8H,1-3H2

InChIKey

QFCPIZSGDXQFDK-UHFFFAOYSA-N

Compound name

5,6-dihydroxyoxepan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 18
Patents: 146.0579 Da
Monoisotopic Mass: -1.1
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]+	147.065176	121.4
[M+Na]+	169.047118	125.9
[M-H]-	145.050624	124.1
[M+NH4]+	164.091723	138.8
[M+K]+	185.021058	130.8
[M+H-H2O]+	129.055160	117.3
[M+HCOO]-	191.056101	139.1
[M+CH3COO]-	205.071751	170.4
[M+Na-2H]-	167.032566	126.9
[M]+	146.05735142	115.6
[M]-	146.05844858	115.6

Literature stripe

literature stripe

Patent stripe

patents stripe