CID 5312699

16-octadecynoic acid

Structural Information

Molecular Formula

C₁₈H₃₂O₂

SMILES

CC#CCCCCCCCCCCCCCCC(=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/h4-17H2,1H3,(H,19,20)

InChIKey

HLBSMZODWAXZCR-UHFFFAOYSA-N

Compound name

octadec-16-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 280.24023 Da
Monoisotopic Mass: 7.1
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	168.7
[M+Na]+	303.22945	173.7
[M-H]-	279.23295	165.5
[M+NH4]+	298.27405	182.6
[M+K]+	319.20339	169.3
[M+H-H2O]+	263.23749	156.7
[M+HCOO]-	325.23843	182.0
[M+CH3COO]-	339.25408	208.1
[M+Na-2H]-	301.21490	168.0
[M]+	280.23968	167.9
[M]-	280.24078	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe