CID 6480730

Chembl191752

Structural Information

Molecular Formula
C17H13NO4S
SMILES
CC1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)C=C(S3)C(=O)OC
InChI
InChI=1S/C17H13NO4S/c1-9-3-5-10(6-4-9)18-12-8-13(19)16-11(15(12)20)7-14(23-16)17(21)22-2/h3-8,18H,1-2H3
InChIKey
SFMONESJDGWRSO-UHFFFAOYSA-N
Compound name
methyl 5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.05652 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06380 173.0
[M+Na]+ 350.04574 182.4
[M-H]- 326.04924 181.6
[M+NH4]+ 345.09034 190.4
[M+K]+ 366.01968 178.0
[M+H-H2O]+ 310.05378 166.6
[M+HCOO]- 372.05472 191.7
[M+CH3COO]- 386.07037 209.6
[M+Na-2H]- 348.03119 173.0
[M]+ 327.05597 178.0
[M]- 327.05707 178.0
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.