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]+ 267.122696 159.9
[M+Na]+ 289.104638 167.1
[M-H]- 265.108144 162.6
[M+NH4]+ 284.149243 176.6
[M+K]+ 305.078578 165.0
[M+H-H2O]+ 249.112680 154.7
[M+HCOO]- 311.113621 180.5
[M+CH3COO]- 325.129271 194.9
[M+Na-2H]- 287.090086 159.9
[M]+ 266.11487142 164.5
[M]- 266.11596858 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.