CID 3083635

Ditophal

Structural Information

Molecular Formula
C12H14O2S2
SMILES
CCSC(=O)C1=CC(=CC=C1)C(=O)SCC
InChI
InChI=1S/C12H14O2S2/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
InChIKey
DWGXUDUOJPYAOR-UHFFFAOYSA-N
Compound name
1-S,3-S-diethyl benzene-1,3-dicarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

254.04352 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05080 154.2
[M+Na]+ 277.03274 161.1
[M-H]- 253.03624 157.5
[M+NH4]+ 272.07734 171.9
[M+K]+ 293.00668 156.7
[M+H-H2O]+ 237.04078 148.0
[M+HCOO]- 299.04172 165.3
[M+CH3COO]- 313.05737 192.6
[M+Na-2H]- 275.01819 152.7
[M]+ 254.04297 158.5
[M]- 254.04407 158.5
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

No patent data available for this compound.