CID 3032784

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

Structural Information

Molecular Formula
C16H23NO4S2
SMILES
CCOC1=C(C=C(C=C1)CCNC(=S)SC(=O)OCC)OCC
InChI
InChI=1S/C16H23NO4S2/c1-4-19-13-8-7-12(11-14(13)20-5-2)9-10-17-15(22)23-16(18)21-6-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,22)
InChIKey
VJWTUTHAIRHWOJ-UHFFFAOYSA-N
Compound name
ethyl 2-(3,4-diethoxyphenyl)ethylcarbamothioylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.10684 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11412 182.0
[M+Na]+ 380.09606 186.4
[M-H]- 356.09956 184.2
[M+NH4]+ 375.14066 195.2
[M+K]+ 396.07000 181.8
[M+H-H2O]+ 340.10410 174.1
[M+HCOO]- 402.10504 193.0
[M+CH3COO]- 416.12069 212.9
[M+Na-2H]- 378.08151 179.2
[M]+ 357.10629 189.6
[M]- 357.10739 189.6
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.