CID 5280450

Linoleic acid

Structural Information

Molecular Formula

C₁₈H₃₂O₂

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O

InChI

InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-

InChIKey

OYHQOLUKZRVURQ-HZJYTTRNSA-N

Compound name

(9Z,12Z)-octadeca-9,12-dienoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 13415
References: 93400
Patents: 280.24023 Da
Monoisotopic Mass: 6.8
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]+	281.24751	176.4
[M+Na]+	303.22945	179.0
[M-H]-	279.23295	173.2
[M+NH4]+	298.27405	191.8
[M+K]+	319.20339	174.3
[M+H-H2O]+	263.23749	170.1
[M+HCOO]-	325.23843	194.8
[M+CH3COO]-	339.25408	201.5
[M+Na-2H]-	301.21490	175.4
[M]+	280.23968	180.3
[M]-	280.24078	180.3

Literature stripe

literature stripe

Patent stripe

patents stripe