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: 30
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]+	195.065176	135.9
[M+Na]+	217.047118	157.7
[M-H]-	193.050624	145.1
[M+NH4]+	212.091723	144.7
[M+K]+	233.021058	148.5
[M+H-H2O]+	177.055160	130.6
[M+HCOO]-	239.056101	147.3
[M+CH3COO]-	253.071751	213.6
[M+Na-2H]-	215.032566	143.1
[M]+	194.05735142	138.4
[M]-	194.05844858	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe