CID 6480737

Chembl195062

Structural Information

Molecular Formula
C15H10BrNO3S
SMILES
C1=CC(=CC=C1NC2=CC(=O)C3=C(C2=O)C=C(S3)CO)Br
InChI
InChI=1S/C15H10BrNO3S/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
NKUNMVHRTUTZTG-UHFFFAOYSA-N
Compound name
5-(4-bromoanilino)-2-(hydroxymethyl)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.95648 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.96376 166.6
[M+Na]+ 385.94570 179.5
[M-H]- 361.94920 176.3
[M+NH4]+ 380.99030 185.9
[M+K]+ 401.91964 166.1
[M+H-H2O]+ 345.95374 166.8
[M+HCOO]- 407.95468 183.0
[M+CH3COO]- 421.97033 180.6
[M+Na-2H]- 383.93115 169.8
[M]+ 362.95593 187.5
[M]- 362.95703 187.5
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.