CID 21999792

7-(tert-butoxy)-7-oxoheptanoic acid

Structural Information

Molecular Formula
C11H20O4
SMILES
CC(C)(C)OC(=O)CCCCCC(=O)O
InChI
InChI=1S/C11H20O4/c1-11(2,3)15-10(14)8-6-4-5-7-9(12)13/h4-8H2,1-3H3,(H,12,13)
InChIKey
QUTDCEYUFAPSIR-UHFFFAOYSA-N
Compound name
7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

216.13615 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.14343 151.3
[M+Na]+ 239.12537 156.7
[M-H]- 215.12887 149.8
[M+NH4]+ 234.16997 169.4
[M+K]+ 255.09931 156.4
[M+H-H2O]+ 199.13341 146.7
[M+HCOO]- 261.13435 169.9
[M+CH3COO]- 275.15000 186.4
[M+Na-2H]- 237.11082 153.7
[M]+ 216.13560 155.1
[M]- 216.13670 155.1
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