CID 19360945

12-(tert-butoxy)-12-oxododecanoic acid

Structural Information

Molecular Formula
C16H30O4
SMILES
CC(C)(C)OC(=O)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C16H30O4/c1-16(2,3)20-15(19)13-11-9-7-5-4-6-8-10-12-14(17)18/h4-13H2,1-3H3,(H,17,18)
InChIKey
QFGCFKJIPBRJGM-UHFFFAOYSA-N
Compound name
12-[(2-methylpropan-2-yl)oxy]-12-oxododecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41583
Patents

286.21442 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.22170 174.5
[M+Na]+ 309.20364 177.8
[M-H]- 285.20714 172.0
[M+NH4]+ 304.24824 189.7
[M+K]+ 325.17758 176.2
[M+H-H2O]+ 269.21168 168.9
[M+HCOO]- 331.21262 191.4
[M+CH3COO]- 345.22827 201.3
[M+Na-2H]- 307.18909 174.2
[M]+ 286.21387 180.2
[M]- 286.21497 180.2
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