CID 6480738

Chembl191753

Structural Information

Molecular Formula
C15H10INO3S
SMILES
C1=CC(=CC=C1NC2=CC(=O)C3=C(C2=O)C=C(S3)CO)I
InChI
InChI=1S/C15H10INO3S/c16-8-1-3-9(4-2-8)17-12-6-13(19)15-11(14(12)20)5-10(7-18)21-15/h1-6,17-18H,7H2
InChIKey
OFYRPUWRZVPUKQ-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-(4-iodoanilino)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.9426 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.94988 175.0
[M+Na]+ 433.93182 177.6
[M-H]- 409.93532 174.8
[M+NH4]+ 428.97642 187.9
[M+K]+ 449.90576 177.9
[M+H-H2O]+ 393.93986 165.3
[M+HCOO]- 455.94080 188.3
[M+CH3COO]- 469.95645 209.6
[M+Na-2H]- 431.91727 164.6
[M]+ 410.94205 174.7
[M]- 410.94315 174.7
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.