CID 78095

Methallyl 2,2,4-trimethyl-3-ketopentanoate

Structural Information

Molecular Formula
C12H20O3
SMILES
CC(C)C(=O)C(C)(C)C(=O)OCC(=C)C
InChI
InChI=1S/C12H20O3/c1-8(2)7-15-11(14)12(5,6)10(13)9(3)4/h9H,1,7H2,2-6H3
InChIKey
FSXGYMLVUVNGJH-UHFFFAOYSA-N
Compound name
2-methylprop-2-enyl 2,2,4-trimethyl-3-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.14125 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 148.5
[M+Na]+ 235.13047 153.9
[M-H]- 211.13397 148.6
[M+NH4]+ 230.17507 167.4
[M+K]+ 251.10441 154.1
[M+H-H2O]+ 195.13851 144.2
[M+HCOO]- 257.13945 166.4
[M+CH3COO]- 271.15510 191.5
[M+Na-2H]- 233.11592 148.8
[M]+ 212.14070 151.4
[M]- 212.14180 151.4
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

No patent data available for this compound.