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]+ 297.169656 170.4
[M+Na]+ 319.151598 174.8
[M-H]- 295.155104 169.6
[M+NH4]+ 314.196203 185.6
[M+K]+ 335.125538 173.3
[M+H-H2O]+ 279.159640 164.9
[M+HCOO]- 341.160581 188.8
[M+CH3COO]- 355.176231 204.1
[M+Na-2H]- 317.137046 170.0
[M]+ 296.16183142 176.9
[M]- 296.16292858 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.