CID 168680066

Chebi:197421

Structural Information

Molecular Formula
C14H18O5
SMILES
CCCCCC/C=C/C1=C(C(=O)OC1=O)CC(=O)O
InChI
InChI=1S/C14H18O5/c1-2-3-4-5-6-7-8-10-11(9-12(15)16)14(18)19-13(10)17/h7-8H,2-6,9H2,1H3,(H,15,16)/b8-7+
InChIKey
LWIQBUDMIAXBBV-BQYQJAHWSA-N
Compound name
2-[4-[(E)-oct-1-enyl]-2,5-dioxofuran-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.11542 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.12270 159.9
[M+Na]+ 289.10464 167.1
[M-H]- 265.10814 162.6
[M+NH4]+ 284.14924 176.6
[M+K]+ 305.07858 165.0
[M+H-H2O]+ 249.11268 154.7
[M+HCOO]- 311.11362 180.5
[M+CH3COO]- 325.12927 194.9
[M+Na-2H]- 287.09009 159.9
[M]+ 266.11487 164.5
[M]- 266.11597 164.5
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.