CID 121808

Schembl5137183

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CC(=CCO)CCO

InChI

InChI=1S/C6H12O2/c1-6(2-4-7)3-5-8/h2,7-8H,3-5H2,1H3

InChIKey

TWUDHDJKTHYMGY-UHFFFAOYSA-N

Compound name

3-methylpent-2-ene-1,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 116.08373 Da
Monoisotopic Mass: 0.3
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	125.6
[M+Na]+	139.072948	132.2
[M-H]-	115.076454	123.2
[M+NH4]+	134.117553	147.0
[M+K]+	155.046888	130.9
[M+H-H2O]+	99.080990	121.7
[M+HCOO]-	161.081931	146.1
[M+CH3COO]-	175.097581	165.0
[M+Na-2H]-	137.058396	130.4
[M]+	116.08318142	124.5
[M]-	116.08427858	124.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe