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

17
Patents

204.09978 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.107056 144.9
[M+Na]+ 227.088998 150.4
[M-H]- 203.092504 142.3
[M+NH4]+ 222.133603 162.5
[M+K]+ 243.062938 150.7
[M+H-H2O]+ 187.097040 140.7
[M+HCOO]- 249.097981 161.8
[M+CH3COO]- 263.113631 180.8
[M+Na-2H]- 225.074446 146.7
[M]+ 204.09923142 146.8
[M]- 204.10032858 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