CID 6480728

Chembl195265

Structural Information

Molecular Formula
C16H10BrNO4S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C16H10BrNO4S/c1-22-16(21)13-6-10-14(20)11(7-12(19)15(10)23-13)18-9-4-2-8(17)3-5-9/h2-7,18H,1H3
InChIKey
RHWDWXIIVFZOCS-UHFFFAOYSA-N
Compound name
methyl 5-(4-bromoanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.9514 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.95868 173.2
[M+Na]+ 413.94062 185.7
[M-H]- 389.94412 184.0
[M+NH4]+ 408.98522 191.8
[M+K]+ 429.91456 173.6
[M+H-H2O]+ 373.94866 172.9
[M+HCOO]- 435.94960 190.0
[M+CH3COO]- 449.96525 214.7
[M+Na-2H]- 411.92607 175.4
[M]+ 390.95085 196.1
[M]- 390.95195 196.1
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.