CID 3032739

20975-45-5

Structural Information

Molecular Formula
C10H9ClINO2S2
SMILES
CCOC(=O)SC(=S)NC1=CC(=C(C=C1)I)Cl
InChI
InChI=1S/C10H9ClINO2S2/c1-2-15-10(14)17-9(16)13-6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H,13,16)
InChIKey
PWJDWIZMRNBYSK-UHFFFAOYSA-N
Compound name
ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.8808 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.88808 170.0
[M+Na]+ 423.87002 170.9
[M-H]- 399.87352 166.8
[M+NH4]+ 418.91462 182.1
[M+K]+ 439.84396 170.8
[M+H-H2O]+ 383.87806 161.2
[M+HCOO]- 445.87900 173.6
[M+CH3COO]- 459.89465 205.1
[M+Na-2H]- 421.85547 157.2
[M]+ 400.88025 171.9
[M]- 400.88135 171.9
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.