CID 6480725

Chembl373230

Structural Information

Molecular Formula
C16H11NO4S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C=C(C2=O)NC3=CC=CC=C3
InChI
InChI=1S/C16H11NO4S/c1-21-16(20)13-7-10-14(19)11(8-12(18)15(10)22-13)17-9-5-3-2-4-6-9/h2-8,17H,1H3
InChIKey
ZWNVODQVXCRNRF-UHFFFAOYSA-N
Compound name
methyl 5-anilino-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.0409 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04818 168.7
[M+Na]+ 336.03012 177.8
[M-H]- 312.03362 177.2
[M+NH4]+ 331.07472 186.5
[M+K]+ 352.00406 173.6
[M+H-H2O]+ 296.03816 162.3
[M+HCOO]- 358.03910 187.9
[M+CH3COO]- 372.05475 205.3
[M+Na-2H]- 334.01557 169.9
[M]+ 313.04035 173.0
[M]- 313.04145 173.0
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.