CID 229557

11-butylsulfanylundecanoic acid

Structural Information

Molecular Formula

C₁₅H₃₀O₂S

SMILES

CCCCSCCCCCCCCCCC(=O)O

InChI

InChI=1S/C15H30O2S/c1-2-3-13-18-14-11-9-7-5-4-6-8-10-12-15(16)17/h2-14H2,1H3,(H,16,17)

InChIKey

WLQGZHKHDIWKQG-UHFFFAOYSA-N

Compound name

11-butylsulfanylundecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 274.19666 Da
Monoisotopic Mass: 5.4
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]+	275.20394	170.3
[M+Na]+	297.18588	177.5
[M+NH4]+	292.23048	176.6
[M+K]+	313.15982	168.6
[M-H]-	273.18938	168.7
[M+Na-2H]-	295.17133	170.2
[M]+	274.19611	171.0
[M]-	274.19721	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe