CID 3016958

8-oxooct-4-enoic acid

Structural Information

Molecular Formula
C8H12O3
SMILES
C(CC=O)C=CCCC(=O)O
InChI
InChI=1S/C8H12O3/c9-7-5-3-1-2-4-6-8(10)11/h1-2,7H,3-6H2,(H,10,11)
InChIKey
BESKFJNLFBROGY-UHFFFAOYSA-N
Compound name
8-oxooct-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

156.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.085916 133.5
[M+Na]+ 179.067858 140.2
[M-H]- 155.071364 132.2
[M+NH4]+ 174.112463 153.8
[M+K]+ 195.041798 138.6
[M+H-H2O]+ 139.075900 128.9
[M+HCOO]- 201.076841 155.5
[M+CH3COO]- 215.092491 173.9
[M+Na-2H]- 177.053306 137.9
[M]+ 156.07809142 135.2
[M]- 156.07918858 135.2
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

patents stripe