CID 104190

Dodecyl acetoacetate

Structural Information

Molecular Formula
C16H30O3
SMILES
CCCCCCCCCCCCOC(=O)CC(=O)C
InChI
InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17/h3-14H2,1-2H3
InChIKey
KCHWKBCUPLJWJA-UHFFFAOYSA-N
Compound name
dodecyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1758
Patents

270.21948 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.22676 171.8
[M+Na]+ 293.20870 175.0
[M-H]- 269.21220 170.4
[M+NH4]+ 288.25330 188.2
[M+K]+ 309.18264 173.3
[M+H-H2O]+ 253.21674 165.4
[M+HCOO]- 315.21768 191.4
[M+CH3COO]- 329.23333 202.3
[M+Na-2H]- 291.19415 171.1
[M]+ 270.21893 178.5
[M]- 270.22003 178.5
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