CID 23105499

2,2-dimethyl-3-oxopropyl dodecanoate

Structural Information

Molecular Formula
C17H32O3
SMILES
CCCCCCCCCCCC(=O)OCC(C)(C)C=O
InChI
InChI=1S/C17H32O3/c1-4-5-6-7-8-9-10-11-12-13-16(19)20-15-17(2,3)14-18/h14H,4-13,15H2,1-3H3
InChIKey
YRDQAIWXWUHXPQ-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3-oxopropyl) dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

596
Patents

284.23514 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.24242 175.5
[M+Na]+ 307.22436 179.1
[M-H]- 283.22786 174.3
[M+NH4]+ 302.26896 191.6
[M+K]+ 323.19830 177.1
[M+H-H2O]+ 267.23240 169.6
[M+HCOO]- 329.23334 194.4
[M+CH3COO]- 343.24899 204.9
[M+Na-2H]- 305.20981 176.4
[M]+ 284.23459 182.9
[M]- 284.23569 182.9
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