CID 206590

Butyl n-(2-(butyldithiolcarbonate)ethyl) thiolcarbamate

Structural Information

Molecular Formula
C12H23NO2S3
SMILES
CCC(C)N(CCS)C(=O)OCC(C)CC(=S)S
InChI
InChI=1S/C12H23NO2S3/c1-4-10(3)13(5-6-16)12(14)15-8-9(2)7-11(17)18/h9-10,16H,4-8H2,1-3H3,(H,17,18)
InChIKey
QMLOVGRDUWEPCW-UHFFFAOYSA-N
Compound name
4-[butan-2-yl(2-sulfanylethyl)carbamoyl]oxy-3-methylbutanedithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.08908 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09636 169.8
[M+Na]+ 332.07830 171.8
[M-H]- 308.08180 168.9
[M+NH4]+ 327.12290 184.3
[M+K]+ 348.05224 167.8
[M+H-H2O]+ 292.08634 162.2
[M+HCOO]- 354.08728 171.3
[M+CH3COO]- 368.10293 210.7
[M+Na-2H]- 330.06375 163.8
[M]+ 309.08853 174.0
[M]- 309.08963 174.0
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.