CID 113275

Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-methyl-, propyl ester

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

15
Patents

176.10486 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.112136 139.9
[M+Na]+ 199.094078 145.9
[M-H]- 175.097584 137.3
[M+NH4]+ 194.138683 158.8
[M+K]+ 215.068018 145.5
[M+H-H2O]+ 159.102120 135.8
[M+HCOO]- 221.103061 158.6
[M+CH3COO]- 235.118711 175.5
[M+Na-2H]- 197.079526 144.4
[M]+ 176.10431142 142.0
[M]- 176.10540858 142.0
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