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
2
Annotation Hits

0
References

539
Patents

284.23514 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.242416 175.5
[M+Na]+ 307.224358 179.1
[M-H]- 283.227864 174.3
[M+NH4]+ 302.268963 191.6
[M+K]+ 323.198298 177.1
[M+H-H2O]+ 267.232400 169.6
[M+HCOO]- 329.233341 194.4
[M+CH3COO]- 343.248991 204.9
[M+Na-2H]- 305.209806 176.4
[M]+ 284.23459142 182.9
[M]- 284.23568858 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