CID 106257

Thiodicarbonic acid ((ho)c(o)sc(s)(oh)), 1-ethyl 3-(1-methylethyl) ester

Structural Information

Molecular Formula
C7H12O3S2
SMILES
CCOC(=O)SC(=S)OC(C)C
InChI
InChI=1S/C7H12O3S2/c1-4-9-6(8)12-7(11)10-5(2)3/h5H,4H2,1-3H3
InChIKey
PMSBCOOHHFLFFZ-UHFFFAOYSA-N
Compound name
ethyl propan-2-yloxycarbothioylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

208.02278 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.030056 143.5
[M+Na]+ 231.011998 149.6
[M-H]- 207.015504 143.6
[M+NH4]+ 226.056603 162.9
[M+K]+ 246.985938 147.9
[M+H-H2O]+ 191.020040 138.1
[M+HCOO]- 253.020981 153.4
[M+CH3COO]- 267.036631 182.9
[M+Na-2H]- 228.997446 141.2
[M]+ 208.02223142 148.5
[M]- 208.02332858 148.5
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.