CID 6502

1,1,1-tris(hydroxymethyl)ethane

Structural Information

Molecular Formula
C5H12O3
SMILES
CC(CO)(CO)CO
InChI
InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3
InChIKey
QXJQHYBHAIHNGG-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-2-methylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

15
References

98657
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

literature stripe

Patent stripe

patents stripe