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
1
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]+ 209.03006 143.5
[M+Na]+ 231.01200 149.6
[M-H]- 207.01550 143.6
[M+NH4]+ 226.05660 162.9
[M+K]+ 246.98594 147.9
[M+H-H2O]+ 191.02004 138.1
[M+HCOO]- 253.02098 153.4
[M+CH3COO]- 267.03663 182.9
[M+Na-2H]- 228.99745 141.2
[M]+ 208.02223 148.5
[M]- 208.02333 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.