CID 91938

2-propenoic acid, 3-hydroxy-2,2-bis(hydroxymethyl)propyl ester

Structural Information

Molecular Formula
C8H14O5
SMILES
C=CC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C8H14O5/c1-2-7(12)13-6-8(3-9,4-10)5-11/h2,9-11H,1,3-6H2
InChIKey
ZCZFEIZSYJAXKS-UHFFFAOYSA-N
Compound name
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7846
Patents

190.08412 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.09140 141.6
[M+Na]+ 213.07334 147.3
[M-H]- 189.07684 137.5
[M+NH4]+ 208.11794 159.0
[M+K]+ 229.04728 145.9
[M+H-H2O]+ 173.08138 137.4
[M+HCOO]- 235.08232 159.2
[M+CH3COO]- 249.09797 174.2
[M+Na-2H]- 211.05879 145.7
[M]+ 190.08357 142.5
[M]- 190.08467 142.5
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

No patent data available for this compound.