CID 58529257

3-(2-(tert-butoxy)-2-oxoethyl)cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C12H20O4
SMILES
CC(C)(C)OC(=O)CC1CCC(C1)C(=O)O
InChI
InChI=1S/C12H20O4/c1-12(2,3)16-10(13)7-8-4-5-9(6-8)11(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)
InChIKey
WCWLIMUAFBLJDG-UHFFFAOYSA-N
Compound name
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

228.13615 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 153.7
[M+Na]+ 251.12537 158.6
[M-H]- 227.12887 155.3
[M+NH4]+ 246.16997 172.8
[M+K]+ 267.09931 157.9
[M+H-H2O]+ 211.13341 149.1
[M+HCOO]- 273.13435 171.2
[M+CH3COO]- 287.15000 186.8
[M+Na-2H]- 249.11082 153.7
[M]+ 228.13560 153.5
[M]- 228.13670 153.5
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