CID 78069873

Ns00134346

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CC1C(O1)C(CO)(C=CC(C)O)O

InChI

InChI=1S/C9H16O4/c1-6(11)3-4-9(12,5-10)8-7(2)13-8/h3-4,6-8,10-12H,5H2,1-2H3

InChIKey

ZXCYAEKEHIEQHD-UHFFFAOYSA-N

Compound name

2-(3-methyloxiran-2-yl)hex-3-ene-1,2,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 188.10486 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]+	189.112136	139.1
[M+Na]+	211.094078	147.2
[M-H]-	187.097584	140.6
[M+NH4]+	206.138683	151.2
[M+K]+	227.068018	144.9
[M+H-H2O]+	171.102120	134.3
[M+HCOO]-	233.103061	155.5
[M+CH3COO]-	247.118711	179.3
[M+Na-2H]-	209.079526	144.0
[M]+	188.10431142	142.3
[M]-	188.10540858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe