CID 76588

Sebacic acid, diallyl ester

Structural Information

Molecular Formula
C16H26O4
SMILES
C=CCOC(=O)CCCCCCCCC(=O)OCC=C
InChI
InChI=1S/C16H26O4/c1-3-13-19-15(17)11-9-7-5-6-8-10-12-16(18)20-14-4-2/h3-4H,1-2,5-14H2
InChIKey
NUVBFTZPEYQYGI-UHFFFAOYSA-N
Compound name
bis(prop-2-enyl) decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1343
Patents

282.1831 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.190376 171.0
[M+Na]+ 305.172318 174.9
[M-H]- 281.175824 169.8
[M+NH4]+ 300.216923 186.8
[M+K]+ 321.146258 172.5
[M+H-H2O]+ 265.180360 164.7
[M+HCOO]- 327.181301 191.4
[M+CH3COO]- 341.196951 201.9
[M+Na-2H]- 303.157766 170.5
[M]+ 282.18255142 177.8
[M]- 282.18364858 177.8
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