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

5574
Patents

120.07864 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.08592 125.6
[M+Na]+ 143.06786 132.3
[M-H]- 119.07136 122.0
[M+NH4]+ 138.11246 146.1
[M+K]+ 159.04180 131.3
[M+H-H2O]+ 103.07590 122.2
[M+HCOO]- 165.07684 144.3
[M+CH3COO]- 179.09249 162.5
[M+Na-2H]- 141.05331 132.2
[M]+ 120.07809 124.6
[M]- 120.07919 124.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe