CID 6480748

Chembl191720

Structural Information

Molecular Formula
C17H12ClNO5S
SMILES
COC1=CC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)C=C(S3)C(=O)OC)Cl
InChI
InChI=1S/C17H12ClNO5S/c1-23-9-5-3-8(4-6-9)19-13-12(18)15(21)16-10(14(13)20)7-11(25-16)17(22)24-2/h3-7,19H,1-2H3
InChIKey
WKOXTWHIEVBTPV-UHFFFAOYSA-N
Compound name
methyl 6-chloro-5-(4-methoxyanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.01248 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.01976 182.5
[M+Na]+ 400.00170 193.1
[M-H]- 376.00520 191.4
[M+NH4]+ 395.04630 199.0
[M+K]+ 415.97564 188.1
[M+H-H2O]+ 360.00974 177.2
[M+HCOO]- 422.01068 196.9
[M+CH3COO]- 436.02633 216.7
[M+Na-2H]- 397.98715 181.9
[M]+ 377.01193 191.6
[M]- 377.01303 191.6
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.