CID 6483673

Chembl191194

Structural Information

Molecular Formula
C16H9Cl2NO4S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C(=C(C2=O)NC3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H9Cl2NO4S/c1-23-16(22)10-6-9-13(20)12(11(18)14(21)15(9)24-10)19-8-4-2-7(17)3-5-8/h2-6,19H,1H3
InChIKey
WGESXQGMCGSZOK-UHFFFAOYSA-N
Compound name
methyl 6-chloro-5-(4-chloroanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.96292 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.97020 181.8
[M+Na]+ 403.95214 193.5
[M-H]- 379.95564 190.4
[M+NH4]+ 398.99674 198.8
[M+K]+ 419.92608 187.0
[M+H-H2O]+ 363.96018 177.8
[M+HCOO]- 425.96112 191.4
[M+CH3COO]- 439.97677 215.6
[M+Na-2H]- 401.93759 180.7
[M]+ 380.96237 190.4
[M]- 380.96347 190.4
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.