CID 127256

15-hexadecynoic acid

Structural Information

Molecular Formula

C₁₆H₂₈O₂

SMILES

C#CCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h1H,3-15H2,(H,17,18)

InChIKey

PUZGUNYANHPRKM-UHFFFAOYSA-N

Compound name

hexadec-15-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 55
Patents: 252.20892 Da
Monoisotopic Mass: 6.0
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]+	253.216196	160.6
[M+Na]+	275.198138	166.3
[M-H]-	251.201644	157.8
[M+NH4]+	270.242743	175.4
[M+K]+	291.172078	162.4
[M+H-H2O]+	235.206180	149.0
[M+HCOO]-	297.207121	174.5
[M+CH3COO]-	311.222771	203.3
[M+Na-2H]-	273.183586	160.9
[M]+	252.20837142	159.2
[M]-	252.20946858	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe