CID 5312723

9-tridecynoic acid

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCCC#CCCCCCCCC(=O)O

InChI

InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-3,6-12H2,1H3,(H,14,15)

InChIKey

IRTOCVRQBHTLDD-UHFFFAOYSA-N

Compound name

tridec-9-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 210.16199 Da
Monoisotopic Mass: 4.3
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]+	211.169266	149.6
[M+Na]+	233.151208	156.6
[M-H]-	209.154714	147.4
[M+NH4]+	228.195813	166.1
[M+K]+	249.125148	153.4
[M+H-H2O]+	193.159250	138.6
[M+HCOO]-	255.160191	164.4
[M+CH3COO]-	269.175841	194.1
[M+Na-2H]-	231.136656	151.3
[M]+	210.16144142	147.1
[M]-	210.16253858	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe