CID 80016

3-hydroxy-2,2-dimethylpropyl isobutyrate

Structural Information

Molecular Formula
C9H18O3
SMILES
CC(C)C(=O)OCC(C)(C)CO
InChI
InChI=1S/C9H18O3/c1-7(2)8(11)12-6-9(3,4)5-10/h7,10H,5-6H2,1-4H3
InChIKey
HNWHVVWRJAXEEC-UHFFFAOYSA-N
Compound name
(3-hydroxy-2,2-dimethylpropyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

161
Patents

174.1256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.13288 140.3
[M+Na]+ 197.11482 148.4
[M+NH4]+ 192.15942 146.4
[M+K]+ 213.08876 145.5
[M-H]- 173.11832 137.4
[M+Na-2H]- 195.10027 141.8
[M]+ 174.12505 140.3
[M]- 174.12615 140.3
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