CID 5312626

16-heptadecynoic acid

Structural Information

Molecular Formula

C₁₇H₃₀O₂

SMILES

C#CCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h1H,3-16H2,(H,18,19)

InChIKey

RNSFDLGSPZXGGP-UHFFFAOYSA-N

Compound name

heptadec-16-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 96
Patents: 266.22458 Da
Monoisotopic Mass: 6.6
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]+	267.23186	164.5
[M+Na]+	289.21380	169.8
[M-H]-	265.21730	161.5
[M+NH4]+	284.25840	178.8
[M+K]+	305.18774	165.6
[M+H-H2O]+	249.22184	152.7
[M+HCOO]-	311.22278	178.1
[M+CH3COO]-	325.23843	206.0
[M+Na-2H]-	287.19925	164.3
[M]+	266.22403	163.4
[M]-	266.22513	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe