CID 6480727

Chembl195264

Structural Information

Molecular Formula
C16H10ClNO4S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H10ClNO4S/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
ZMCQEPSUBZDSIW-UHFFFAOYSA-N
Compound name
methyl 5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.0019 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.00918 175.7
[M+Na]+ 369.99112 186.3
[M-H]- 345.99462 184.5
[M+NH4]+ 365.03572 193.3
[M+K]+ 385.96506 180.7
[M+H-H2O]+ 329.99916 170.5
[M+HCOO]- 392.00010 190.3
[M+CH3COO]- 406.01575 210.2
[M+Na-2H]- 367.97657 175.8
[M]+ 347.00135 182.7
[M]- 347.00245 182.7
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.