CID 3415526

O-benzyl s-methyl dithiocarbonate

Structural Information

Molecular Formula
C9H10OS2
SMILES
CSC(=S)OCC1=CC=CC=C1
InChI
InChI=1S/C9H10OS2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
NAZXZBSNTIBZDV-UHFFFAOYSA-N
Compound name
O-benzyl methylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

198.0173 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.02458 138.7
[M+Na]+ 221.00652 146.5
[M-H]- 197.01002 142.3
[M+NH4]+ 216.05112 158.8
[M+K]+ 236.98046 142.5
[M+H-H2O]+ 181.01456 133.0
[M+HCOO]- 243.01550 151.6
[M+CH3COO]- 257.03115 180.8
[M+Na-2H]- 218.99197 140.1
[M]+ 198.01675 141.5
[M]- 198.01785 141.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe