CID 114924

Tetradecylthioacetic acid

Structural Information

Molecular Formula

C₁₆H₃₂O₂S

SMILES

CCCCCCCCCCCCCCSCC(=O)O

InChI

InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)

InChIKey

IPBCWPPBAWQYOO-UHFFFAOYSA-N

Compound name

2-tetradecylsulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 148
References: 1596
Patents: 288.2123 Da
Monoisotopic Mass: 7.1
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]+	289.21958	174.5
[M+Na]+	311.20152	181.6
[M+NH4]+	306.24612	180.6
[M+K]+	327.17546	172.4
[M-H]-	287.20502	172.9
[M+Na-2H]-	309.18697	174.2
[M]+	288.21175	175.2
[M]-	288.21285	175.2

Literature stripe

literature stripe

Patent stripe

patents stripe