CID 44783

4-acetyl-4-methylheptanedioic acid diallyl ester

Structural Information

Molecular Formula
C16H24O5
SMILES
CC(=O)C(C)(CCC(=O)OCC=C)CCC(=O)OCC=C
InChI
InChI=1S/C16H24O5/c1-5-11-20-14(18)7-9-16(4,13(3)17)10-8-15(19)21-12-6-2/h5-6H,1-2,7-12H2,3-4H3
InChIKey
CXWHJCJCJUVJDG-UHFFFAOYSA-N
Compound name
bis(prop-2-enyl) 4-acetyl-4-methylheptanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.16238 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.16966 170.4
[M+Na]+ 319.15160 174.8
[M-H]- 295.15510 169.6
[M+NH4]+ 314.19620 185.6
[M+K]+ 335.12554 173.3
[M+H-H2O]+ 279.15964 164.9
[M+HCOO]- 341.16058 188.8
[M+CH3COO]- 355.17623 204.1
[M+Na-2H]- 317.13705 170.0
[M]+ 296.16183 176.9
[M]- 296.16293 176.9
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

No patent data available for this compound.