CID 5312585

5,7-octadienoic acid

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C=C/C=C/CCCC(=O)O

InChI

InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-4H,1,5-7H2,(H,9,10)/b4-3+

InChIKey

TXORZOOFFDVXQY-ONEGZZNKSA-N

Compound name

(5E)-octa-5,7-dienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 140.08372 Da
Monoisotopic Mass: 1.8
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]+	141.09100	130.7
[M+Na]+	163.07294	137.4
[M-H]-	139.07644	129.4
[M+NH4]+	158.11754	151.6
[M+K]+	179.04688	135.3
[M+H-H2O]+	123.08098	126.3
[M+HCOO]-	185.08192	152.4
[M+CH3COO]-	199.09757	171.9
[M+Na-2H]-	161.05839	135.0
[M]+	140.08317	130.9
[M]-	140.08427	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe