CID 6480731

Chembl437256

Structural Information

Molecular Formula
C17H13NO5S
SMILES
COC1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)C=C(S3)C(=O)OC
InChI
InChI=1S/C17H13NO5S/c1-22-10-5-3-9(4-6-10)18-12-8-13(19)16-11(15(12)20)7-14(24-16)17(21)23-2/h3-8,18H,1-2H3
InChIKey
BLLYJIFPAAGPOO-UHFFFAOYSA-N
Compound name
methyl 5-(4-methoxyanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.05145 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.05873 175.9
[M+Na]+ 366.04067 184.9
[M-H]- 342.04417 184.4
[M+NH4]+ 361.08527 192.5
[M+K]+ 382.01461 181.3
[M+H-H2O]+ 326.04871 169.3
[M+HCOO]- 388.04965 194.7
[M+CH3COO]- 402.06530 211.8
[M+Na-2H]- 364.02612 176.2
[M]+ 343.05090 182.3
[M]- 343.05200 182.3
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.