CID 11424021

5-(tert-butoxy)-5-oxopentanoic acid

Structural Information

Molecular Formula
C9H16O4
SMILES
CC(C)(C)OC(=O)CCCC(=O)O
InChI
InChI=1S/C9H16O4/c1-9(2,3)13-8(12)6-4-5-7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKey
VZHNAVSRNGLHRD-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

452
Patents

188.10486 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.11214 141.9
[M+Na]+ 211.09408 148.2
[M-H]- 187.09758 140.8
[M+NH4]+ 206.13868 161.1
[M+K]+ 227.06802 148.3
[M+H-H2O]+ 171.10212 137.7
[M+HCOO]- 233.10306 161.2
[M+CH3COO]- 247.11871 180.3
[M+Na-2H]- 209.07953 145.4
[M]+ 188.10431 145.0
[M]- 188.10541 145.0
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

No patent data available for this compound.