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

438
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

literature stripe

Patent stripe

patents stripe