CID 3032748

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

Structural Information

Molecular Formula
C11H12INO2S2
SMILES
CCOC(=O)SC(=S)NC1=CC(=C(C=C1)I)C
InChI
InChI=1S/C11H12INO2S2/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
HGNHJGYJTOZDIO-UHFFFAOYSA-N
Compound name
ethyl (4-iodo-3-methylphenyl)carbamothioylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.93542 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.94270 171.6
[M+Na]+ 403.92464 171.5
[M-H]- 379.92814 168.0
[M+NH4]+ 398.96924 183.6
[M+K]+ 419.89858 172.6
[M+H-H2O]+ 363.93268 161.3
[M+HCOO]- 425.93362 178.9
[M+CH3COO]- 439.94927 204.5
[M+Na-2H]- 401.91009 158.3
[M]+ 380.93487 172.0
[M]- 380.93597 172.0
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.