CID 5312694

5-octadecynoic acid

Structural Information

Molecular Formula

C₁₈H₃₂O₂

SMILES

CCCCCCCCCCCCC#CCCCC(=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/h2-12,15-17H2,1H3,(H,19,20)

InChIKey

GDBJCCBRRCYCEG-UHFFFAOYSA-N

Compound name

octadec-5-ynoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 656
Patents: 280.24023 Da
Monoisotopic Mass: 7.0
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	169.0
[M+Na]+	303.22945	174.1
[M-H]-	279.23295	165.9
[M+NH4]+	298.27405	183.0
[M+K]+	319.20339	169.7
[M+H-H2O]+	263.23749	157.1
[M+HCOO]-	325.23843	182.4
[M+CH3COO]-	339.25408	207.5
[M+Na-2H]-	301.21490	168.4
[M]+	280.23968	168.2
[M]-	280.24078	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe