CID 3032782

Carbonic acid, thio-, anhydrosulfide with (3,4-dimethoxyphenethyl)dithiocarbamic acid, ethyl ester

Structural Information

Molecular Formula
C14H19NO4S2
SMILES
CCOC(=O)SC(=S)NCCC1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C14H19NO4S2/c1-4-19-14(16)21-13(20)15-8-7-10-5-6-11(17-2)12(9-10)18-3/h5-6,9H,4,7-8H2,1-3H3,(H,15,20)
InChIKey
HMMNCLBRVCCWOF-UHFFFAOYSA-N
Compound name
ethyl 2-(3,4-dimethoxyphenyl)ethylcarbamothioylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.07556 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08284 173.6
[M+Na]+ 352.06478 179.0
[M-H]- 328.06828 176.3
[M+NH4]+ 347.10938 187.9
[M+K]+ 368.03872 174.8
[M+H-H2O]+ 312.07282 166.2
[M+HCOO]- 374.07376 185.3
[M+CH3COO]- 388.08941 207.1
[M+Na-2H]- 350.05023 171.7
[M]+ 329.07501 180.6
[M]- 329.07611 180.6
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.