CID 22192

O-n-butyl-s-benzyl-xanthate

Structural Information

Molecular Formula

C₁₂H₁₆OS₂

SMILES

CCCCOC(=S)SCC1=CC=CC=C1

InChI

InChI=1S/C12H16OS2/c1-2-3-9-13-12(14)15-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

InChIKey

XJXMGBCUWITJAQ-UHFFFAOYSA-N

Compound name

O-butyl benzylsulfanylmethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 240.06425 Da
Monoisotopic Mass: 4.4
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]+	241.071526	151.6
[M+Na]+	263.053468	158.1
[M-H]-	239.056974	154.5
[M+NH4]+	258.098073	169.9
[M+K]+	279.027408	153.3
[M+H-H2O]+	223.061510	145.2
[M+HCOO]-	285.062451	163.5
[M+CH3COO]-	299.078101	189.6
[M+Na-2H]-	261.038916	151.5
[M]+	240.06370142	155.3
[M]-	240.06479858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe