CID 6480745

Chembl194553

Structural Information

Molecular Formula
C16H9BrClNO4S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C(=C(C2=O)NC3=CC=C(C=C3)Br)Cl
InChI
InChI=1S/C16H9BrClNO4S/c1-23-16(22)10-6-9-13(20)12(11(18)14(21)15(9)24-10)19-8-4-2-7(17)3-5-8/h2-6,19H,1H3
InChIKey
OYIOZZOXZMUDIF-UHFFFAOYSA-N
Compound name
methyl 5-(4-bromoanilino)-6-chloro-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.9124 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.91968 178.8
[M+Na]+ 447.90162 192.9
[M-H]- 423.90512 190.0
[M+NH4]+ 442.94622 197.3
[M+K]+ 463.87556 179.4
[M+H-H2O]+ 407.90966 179.6
[M+HCOO]- 469.91060 191.3
[M+CH3COO]- 483.92625 219.3
[M+Na-2H]- 445.88707 180.2
[M]+ 424.91185 204.1
[M]- 424.91295 204.1
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.