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
2
Annotation Hits

0
References

5182
Patents

120.07864 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.085916 125.6
[M+Na]+ 143.067858 132.3
[M-H]- 119.071364 122.0
[M+NH4]+ 138.112463 146.1
[M+K]+ 159.041798 131.3
[M+H-H2O]+ 103.075900 122.2
[M+HCOO]- 165.076841 144.3
[M+CH3COO]- 179.092491 162.5
[M+Na-2H]- 141.053306 132.2
[M]+ 120.07809142 124.6
[M]- 120.07918858 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