CID 3032701

Carbonic acid, thio-, anhydrosulfide with 4-bromo-3-chlorodithiocarbanilic acid, ethyl ester

Structural Information

Molecular Formula
C10H9BrClNO2S2
SMILES
CCOC(=O)SC(=S)NC1=CC(=C(C=C1)Br)Cl
InChI
InChI=1S/C10H9BrClNO2S2/c1-2-15-10(14)17-9(16)13-6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,13,16)
InChIKey
DQOXVAVYIZXXGV-UHFFFAOYSA-N
Compound name
ethyl (4-bromo-3-chlorophenyl)carbamothioylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.89465 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.90193 148.4
[M+Na]+ 375.88387 160.5
[M-H]- 351.88737 154.9
[M+NH4]+ 370.92847 167.0
[M+K]+ 391.85781 145.4
[M+H-H2O]+ 335.89191 149.2
[M+HCOO]- 397.89285 155.3
[M+CH3COO]- 411.90850 203.8
[M+Na-2H]- 373.86932 150.8
[M]+ 352.89410 171.3
[M]- 352.89520 171.3
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.