CID 13078179

Methyl (3s)-3-hydroxy-4,4-dimethylpentanoate

Structural Information

Molecular Formula
C8H16O3
SMILES
CC(C)(C)[C@H](CC(=O)OC)O
InChI
InChI=1S/C8H16O3/c1-8(2,3)6(9)5-7(10)11-4/h6,9H,5H2,1-4H3/t6-/m0/s1
InChIKey
PRKGPKOSRBEOHZ-LURJTMIESA-N
Compound name
methyl (3S)-3-hydroxy-4,4-dimethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.10994 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.117216 136.0
[M+Na]+ 183.099158 142.5
[M-H]- 159.102664 135.2
[M+NH4]+ 178.143763 156.6
[M+K]+ 199.073098 143.1
[M+H-H2O]+ 143.107200 132.2
[M+HCOO]- 205.108141 155.2
[M+CH3COO]- 219.123791 176.2
[M+Na-2H]- 181.084606 139.9
[M]+ 160.10939142 138.0
[M]- 160.11048858 138.0
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

No patent data available for this compound.