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]+ 161.11722 136.0
[M+Na]+ 183.09916 142.5
[M-H]- 159.10266 135.2
[M+NH4]+ 178.14376 156.6
[M+K]+ 199.07310 143.1
[M+H-H2O]+ 143.10720 132.2
[M+HCOO]- 205.10814 155.2
[M+CH3COO]- 219.12379 176.2
[M+Na-2H]- 181.08461 139.9
[M]+ 160.10939 138.0
[M]- 160.11049 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.