CID 17641

Potassium benzylxanthate

Structural Information

Molecular Formula
C8H8OS2
SMILES
C1=CC=C(C=C1)COC(=S)S
InChI
InChI=1S/C8H8OS2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey
WIKDURKPSJEWGB-UHFFFAOYSA-N
Compound name
phenylmethoxymethanedithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

455
Patents

184.00166 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.008936 134.2
[M+Na]+ 206.990878 142.4
[M-H]- 182.994384 138.0
[M+NH4]+ 202.035483 154.8
[M+K]+ 222.964818 138.6
[M+H-H2O]+ 166.998920 128.7
[M+HCOO]- 228.999861 147.4
[M+CH3COO]- 243.015511 178.5
[M+Na-2H]- 204.976326 136.1
[M]+ 184.00111142 136.7
[M]- 184.00220858 136.7
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