CID 5312715

13-tetradecynoic acid

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

C#CCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h1H,3-13H2,(H,15,16)

InChIKey

JNXXRQLAAJXERE-UHFFFAOYSA-N

Compound name

tetradec-13-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 85
Patents: 224.17763 Da
Monoisotopic Mass: 4.2
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]+	225.18491	152.9
[M+Na]+	247.16685	159.3
[M-H]-	223.17035	150.4
[M+NH4]+	242.21145	168.7
[M+K]+	263.14079	155.8
[M+H-H2O]+	207.17489	141.6
[M+HCOO]-	269.17583	167.3
[M+CH3COO]-	283.19148	198.0
[M+Na-2H]-	245.15230	154.1
[M]+	224.17708	150.8
[M]-	224.17818	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe