CID 3032779

Carbonic acid, thio-, anhydrosulfide with dithioveratrylcarbamic acid, ethyl ester

Structural Information

Molecular Formula
C13H17NO4S2
SMILES
CCOC(=O)SC(=S)NCC1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C13H17NO4S2/c1-4-18-13(15)20-12(19)14-8-9-5-6-10(16-2)11(7-9)17-3/h5-7H,4,8H2,1-3H3,(H,14,19)
InChIKey
SFZGAFLNQLJACJ-UHFFFAOYSA-N
Compound name
ethyl (3,4-dimethoxyphenyl)methylcarbamothioylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0599 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06718 169.4
[M+Na]+ 338.04912 175.2
[M-H]- 314.05262 172.3
[M+NH4]+ 333.09372 184.3
[M+K]+ 354.02306 171.3
[M+H-H2O]+ 298.05716 162.1
[M+HCOO]- 360.05810 181.4
[M+CH3COO]- 374.07375 204.2
[M+Na-2H]- 336.03457 168.0
[M]+ 315.05935 176.1
[M]- 315.06045 176.1
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.