CID 3017363

2-methylbutane-1,2,4-triol

Structural Information

Molecular Formula

C₅H₁₂O₃

SMILES

CC(CCO)(CO)O

InChI

InChI=1S/C5H12O3/c1-5(8,4-7)2-3-6/h6-8H,2-4H2,1H3

InChIKey

XYHGSPUTABMVOC-UHFFFAOYSA-N

Compound name

2-methylbutane-1,2,4-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4893
Patents: 120.07864 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]+	121.08592	123.8
[M+Na]+	143.06786	132.2
[M+NH4]+	138.11246	130.4
[M+K]+	159.04180	129.3
[M-H]-	119.07136	120.7
[M+Na-2H]-	141.05331	125.9
[M]+	120.07809	123.8
[M]-	120.07919	123.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe