CID 4448031

Dithiocarbonic acid s-tert-butyl ester o-ethyl ester

Structural Information

Molecular Formula
C7H14OS2
SMILES
CCOC(=S)SC(C)(C)C
InChI
InChI=1S/C7H14OS2/c1-5-8-6(9)10-7(2,3)4/h5H2,1-4H3
InChIKey
JXKVUPGRPRPKIO-UHFFFAOYSA-N
Compound name
O-ethyl tert-butylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

178.04861 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.055886 137.7
[M+Na]+ 201.037828 144.8
[M-H]- 177.041334 138.1
[M+NH4]+ 196.082433 158.7
[M+K]+ 217.011768 142.4
[M+H-H2O]+ 161.045870 132.9
[M+HCOO]- 223.046811 147.6
[M+CH3COO]- 237.062461 179.3
[M+Na-2H]- 199.023276 137.7
[M]+ 178.04806142 141.3
[M]- 178.04915858 141.3
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