CID 127295

Repandiol

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

C(C1C(O1)C#CC#CC2C(O2)CO)O

InChI

InChI=1S/C10H10O4/c11-5-9-7(13-9)3-1-2-4-8-10(6-12)14-8/h7-12H,5-6H2

InChIKey

BQWDCZPSFPXRCB-UHFFFAOYSA-N

Compound name

[3-[4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diynyl]oxiran-2-yl]methanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 25
Patents: 194.0579 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]+	195.06518	149.6
[M+Na]+	217.04712	157.6
[M+NH4]+	212.09172	150.6
[M+K]+	233.02106	153.2
[M-H]-	193.05062	149.2
[M+Na-2H]-	215.03257	151.2
[M]+	194.05735	150.7
[M]-	194.05845	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe