CID 6480755

Chembl363134

Structural Information

Molecular Formula
C15H9ClINO3S
SMILES
C1=CC(=CC=C1NC2=C(C(=O)C3=C(C2=O)C=C(S3)CO)Cl)I
InChI
InChI=1S/C15H9ClINO3S/c16-11-12(18-8-3-1-7(17)2-4-8)13(20)10-5-9(6-19)22-15(10)14(11)21/h1-5,18-19H,6H2
InChIKey
ZTNOVQILYQAREE-UHFFFAOYSA-N
Compound name
6-chloro-2-(hydroxymethyl)-5-(4-iodoanilino)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.90363 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.91091 180.1
[M+Na]+ 467.89285 184.1
[M-H]- 443.89635 180.2
[M+NH4]+ 462.93745 192.8
[M+K]+ 483.86679 183.1
[M+H-H2O]+ 427.90089 171.5
[M+HCOO]- 489.90183 189.1
[M+CH3COO]- 503.91748 214.2
[M+Na-2H]- 465.87830 168.8
[M]+ 444.90308 182.2
[M]- 444.90418 182.2
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.