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

0
Patents

240.06425 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07153 151.6
[M+Na]+ 263.05347 158.1
[M-H]- 239.05697 154.5
[M+NH4]+ 258.09807 169.9
[M+K]+ 279.02741 153.3
[M+H-H2O]+ 223.06151 145.2
[M+HCOO]- 285.06245 163.5
[M+CH3COO]- 299.07810 189.6
[M+Na-2H]- 261.03892 151.5
[M]+ 240.06370 155.3
[M]- 240.06480 155.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe