CID 6480746

Chembl436480

Structural Information

Molecular Formula
C16H9ClINO4S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C(=C(C2=O)NC3=CC=C(C=C3)I)Cl
InChI
InChI=1S/C16H9ClINO4S/c1-23-16(22)10-6-9-13(20)12(11(17)14(21)15(9)24-10)19-8-4-2-7(18)3-5-8/h2-6,19H,1H3
InChIKey
BFSUFLUIHLGEIO-UHFFFAOYSA-N
Compound name
methyl 6-chloro-5-(4-iodoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.89856 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.90584 186.6
[M+Na]+ 495.88778 190.3
[M-H]- 471.89128 188.0
[M+NH4]+ 490.93238 198.7
[M+K]+ 511.86172 190.5
[M+H-H2O]+ 455.89582 177.7
[M+HCOO]- 517.89676 196.1
[M+CH3COO]- 531.91241 220.8
[M+Na-2H]- 493.87323 174.5
[M]+ 472.89801 190.8
[M]- 472.89911 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.