CID 5312632

4-hexadecynoic acid

Structural Information

Molecular Formula

C₁₆H₂₈O₂

SMILES

CCCCCCCCCCCC#CCCC(=O)O

InChI

InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-11,14-15H2,1H3,(H,17,18)

InChIKey

RAFYBBFFLHLMJT-UHFFFAOYSA-N

Compound name

hexadec-4-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 252.20892 Da
Monoisotopic Mass: 6.1
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]+	253.21620	161.3
[M+Na]+	275.19814	167.2
[M-H]-	251.20164	158.6
[M+NH4]+	270.24274	176.3
[M+K]+	291.17208	163.2
[M+H-H2O]+	235.20618	149.8
[M+HCOO]-	297.20712	175.2
[M+CH3COO]-	311.22277	202.1
[M+Na-2H]-	273.18359	161.6
[M]+	252.20837	159.8
[M]-	252.20947	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe