CID 121316543

Lithium(1+) ion 5-(tert-butoxy)-4-hydroxy-5-oxopentanoate

Structural Information

Molecular Formula
C9H16O5
SMILES
CC(C)(C)OC(=O)C(CCC(=O)O)O
InChI
InChI=1S/C9H16O5/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6,10H,4-5H2,1-3H3,(H,11,12)
InChIKey
ZKRZKDRWYDGPBE-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

204.09978 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.10706 144.9
[M+Na]+ 227.08900 150.4
[M-H]- 203.09250 142.3
[M+NH4]+ 222.13360 162.5
[M+K]+ 243.06294 150.7
[M+H-H2O]+ 187.09704 140.7
[M+HCOO]- 249.09798 161.8
[M+CH3COO]- 263.11363 180.8
[M+Na-2H]- 225.07445 146.7
[M]+ 204.09923 146.8
[M]- 204.10033 146.8
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