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
2
Annotation Hits

1
References

7867
Patents

190.08412 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.091396 141.6
[M+Na]+ 213.073338 147.3
[M-H]- 189.076844 137.5
[M+NH4]+ 208.117943 159.0
[M+K]+ 229.047278 145.9
[M+H-H2O]+ 173.081380 137.4
[M+HCOO]- 235.082321 159.2
[M+CH3COO]- 249.097971 174.2
[M+Na-2H]- 211.058786 145.7
[M]+ 190.08357142 142.5
[M]- 190.08466858 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

literature stripe

Patent stripe

patents stripe