CID 113275

Propyl 2,2-di(hydroxymethyl)propionate

Structural Information

Molecular Formula
C8H16O4
SMILES
CCCOC(=O)C(C)(CO)CO
InChI
InChI=1S/C8H16O4/c1-3-4-12-7(11)8(2,5-9)6-10/h9-10H,3-6H2,1-2H3
InChIKey
WKKSVSCQYZLNJY-UHFFFAOYSA-N
Compound name
propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

176.10486 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.11214 139.1
[M+Na]+ 199.09408 146.7
[M+NH4]+ 194.13868 144.5
[M+K]+ 215.06802 144.0
[M-H]- 175.09758 135.4
[M+Na-2H]- 197.07953 140.1
[M]+ 176.10431 138.7
[M]- 176.10541 138.7
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