CID 6480754

Chembl191754

Structural Information

Molecular Formula
C15H9BrClNO3S
SMILES
C1=CC(=CC=C1NC2=C(C(=O)C3=C(C2=O)C=C(S3)CO)Cl)Br
InChI
InChI=1S/C15H9BrClNO3S/c16-7-1-3-8(4-2-7)18-12-11(17)14(21)15-10(13(12)20)5-9(6-19)22-15/h1-5,18-19H,6H2
InChIKey
VDTBVOVZTPWWGM-UHFFFAOYSA-N
Compound name
5-(4-bromoanilino)-6-chloro-2-(hydroxymethyl)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.9175 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.92478 172.7
[M+Na]+ 419.90672 187.3
[M-H]- 395.91022 182.7
[M+NH4]+ 414.95132 191.9
[M+K]+ 435.88066 172.4
[M+H-H2O]+ 379.91476 173.9
[M+HCOO]- 441.91570 184.7
[M+CH3COO]- 455.93135 186.7
[M+Na-2H]- 417.89217 174.9
[M]+ 396.91695 196.0
[M]- 396.91805 196.0
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.