CID 87379612

Schembl2371589

Structural Information

Molecular Formula

C₁₈H₃₀O₂

SMILES

CCCCCCCCCCCCCC#C/C=C/C(=O)O

InChI

InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-13H2,1H3,(H,19,20)/b17-16+

InChIKey

GTMFGWXGRXIATH-WUKNDPDISA-N

Compound name

(E)-octadec-2-en-4-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 278.22458 Da
Monoisotopic Mass: 7.4
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]+	279.23186	169.0
[M+Na]+	301.21380	174.5
[M-H]-	277.21730	166.0
[M+NH4]+	296.25840	183.1
[M+K]+	317.18774	169.5
[M+H-H2O]+	261.22184	157.2
[M+HCOO]-	323.22278	182.6
[M+CH3COO]-	337.23843	206.1
[M+Na-2H]-	299.19925	168.3
[M]+	278.22403	167.5
[M]-	278.22513	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe