CID 65602

Tioctilate

Structural Information

Molecular Formula

C₁₅H₂₂OS

SMILES

CCCCCCCCSC(=O)C1=CC=CC=C1

InChI

InChI=1S/C15H22OS/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

InChIKey

RBWOKKSOBWYZQH-UHFFFAOYSA-N

Compound name

S-octyl benzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 449
Patents: 250.13913 Da
Monoisotopic Mass: 5.7
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]+	251.146406	160.1
[M+Na]+	273.128348	165.2
[M-H]-	249.131854	162.8
[M+NH4]+	268.172953	177.9
[M+K]+	289.102288	161.2
[M+H-H2O]+	233.136390	153.2
[M+HCOO]-	295.137331	176.8
[M+CH3COO]-	309.152981	194.5
[M+Na-2H]-	271.113796	160.6
[M]+	250.13858142	164.3
[M]-	250.13967858	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe