CID 5312943

5-oxo-7-octenoic acid

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

C=CCC(=O)CCCC(=O)O

InChI

InChI=1S/C8H12O3/c1-2-4-7(9)5-3-6-8(10)11/h2H,1,3-6H2,(H,10,11)

InChIKey

HWLHBDCASWFKNP-UHFFFAOYSA-N

Compound name

5-oxooct-7-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 156.07864 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	157.08592	133.6
[M+Na]+	179.06786	140.0
[M-H]-	155.07136	132.3
[M+NH4]+	174.11246	153.7
[M+K]+	195.04180	138.8
[M+H-H2O]+	139.07590	129.0
[M+HCOO]-	201.07684	154.6
[M+CH3COO]-	215.09249	175.4
[M+Na-2H]-	177.05331	136.7
[M]+	156.07809	134.7
[M]-	156.07919	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe