CID 5312703

3-pentadecynoic acid

Structural Information

Molecular Formula

C₁₅H₂₆O₂

SMILES

CCCCCCCCCCCC#CCC(=O)O

InChI

InChI=1S/C15H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-11,14H2,1H3,(H,16,17)

InChIKey

JXPFDNOLLLAYDO-UHFFFAOYSA-N

Compound name

pentadec-3-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 238.19328 Da
Monoisotopic Mass: 5.8
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]+	239.20056	157.4
[M+Na]+	261.18250	163.7
[M-H]-	237.18600	154.9
[M+NH4]+	256.22710	172.9
[M+K]+	277.15644	160.0
[M+H-H2O]+	221.19054	146.0
[M+HCOO]-	283.19148	171.7
[M+CH3COO]-	297.20713	199.5
[M+Na-2H]-	259.16795	158.2
[M]+	238.19273	155.6
[M]-	238.19383	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe