CID 11276246

1-octenylsuccinic acid

Structural Information

Molecular Formula
C12H20O4
SMILES
CCCCCC/C=C/C(CC(=O)O)C(=O)O
InChI
InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16)/b8-7+
InChIKey
KCYQMQGPYWZZNJ-BQYQJAHWSA-N
Compound name
2-[(E)-oct-1-enyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

15049
Patents

228.13615 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 155.7
[M+Na]+ 251.12537 162.2
[M+NH4]+ 246.16997 159.9
[M+K]+ 267.09931 158.7
[M-H]- 227.12887 151.5
[M+Na-2H]- 249.11082 154.7
[M]+ 228.13560 154.8
[M]- 228.13670 154.8
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