CID 5363299

3-hexene-2,5-diol

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CC(/C=C/C(C)O)O

InChI

InChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h3-8H,1-2H3/b4-3+

InChIKey

AQSWYJHDAKIVIM-ONEGZZNKSA-N

Compound name

(E)-hex-3-ene-2,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 540
Patents: 116.08373 Da
Monoisotopic Mass: 0.0
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]+	117.091006	125.9
[M+Na]+	139.072948	132.2
[M-H]-	115.076454	123.5
[M+NH4]+	134.117553	147.2
[M+K]+	155.046888	131.4
[M+H-H2O]+	99.080990	122.0
[M+HCOO]-	161.081931	145.4
[M+CH3COO]-	175.097581	165.9
[M+Na-2H]-	137.058396	129.3
[M]+	116.08318142	124.1
[M]-	116.08427858	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe