CID 120057

Butanedioic acid, octenyl-

Structural Information

Molecular Formula
C12H20O4
SMILES
C=CCCCCCCOC(=O)CCC(=O)O
InChI
InChI=1S/C12H20O4/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14/h2H,1,3-10H2,(H,13,14)
InChIKey
GUOCOOQWZHQBJI-UHFFFAOYSA-N
Compound name
4-oct-7-enoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

61
References

11192
Patents

228.13615 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 155.2
[M+Na]+ 251.12537 162.5
[M+NH4]+ 246.16997 159.8
[M+K]+ 267.09931 157.9
[M-H]- 227.12887 151.7
[M+Na-2H]- 249.11082 155.2
[M]+ 228.13560 154.7
[M]- 228.13670 154.7
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