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

35513
Patents

286.21442 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.221696 174.5
[M+Na]+ 309.203638 177.8
[M-H]- 285.207144 172.0
[M+NH4]+ 304.248243 189.7
[M+K]+ 325.177578 176.2
[M+H-H2O]+ 269.211680 168.9
[M+HCOO]- 331.212621 191.4
[M+CH3COO]- 345.228271 201.3
[M+Na-2H]- 307.189086 174.2
[M]+ 286.21387142 180.2
[M]- 286.21496858 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