CID 93867

Einecs 261-373-5

Structural Information

Molecular Formula
C12H20O4
SMILES
C=CCCCCCCC(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/h2,10H,1,3-9H2,(H,13,14)(H,15,16)
InChIKey
OFVPQIROYJTTQC-UHFFFAOYSA-N
Compound name
2-oct-7-enylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
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 159.7
[M-H]- 227.12887 152.2
[M+NH4]+ 246.16997 172.0
[M+K]+ 267.09931 157.6
[M+H-H2O]+ 211.13341 150.4
[M+HCOO]- 273.13435 173.1
[M+CH3COO]- 287.15000 187.9
[M+Na-2H]- 249.11082 154.8
[M]+ 228.13560 157.2
[M]- 228.13670 157.2
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.