CID 3032745

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

Structural Information

Molecular Formula
C11H12BrNO2S2
SMILES
CCOC(=O)SC(=S)NC1=CC(=C(C=C1)Br)C
InChI
InChI=1S/C11H12BrNO2S2/c1-3-15-11(14)17-10(16)13-8-4-5-9(12)7(2)6-8/h4-6H,3H2,1-2H3,(H,13,16)
InChIKey
ZSZOFBJHDFPWIP-UHFFFAOYSA-N
Compound name
ethyl (4-bromo-3-methylphenyl)carbamothioylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.94928 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.95656 148.6
[M+Na]+ 355.93850 159.6
[M-H]- 331.94200 154.7
[M+NH4]+ 350.98310 167.1
[M+K]+ 371.91244 145.7
[M+H-H2O]+ 315.94654 147.9
[M+HCOO]- 377.94748 159.3
[M+CH3COO]- 391.96313 203.2
[M+Na-2H]- 353.92395 150.6
[M]+ 332.94873 170.1
[M]- 332.94983 170.1
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.