CID 6480749

Chembl365104

Structural Information

Molecular Formula
C16H10ClNO5S
SMILES
COC(=O)C1=CC2=C(S1)C(=O)C(=C(C2=O)NC3=CC=C(C=C3)O)Cl
InChI
InChI=1S/C16H10ClNO5S/c1-23-16(22)10-6-9-13(20)12(11(17)14(21)15(9)24-10)18-7-2-4-8(19)5-3-7/h2-6,18-19H,1H3
InChIKey
CDEFDUUDYARYNU-UHFFFAOYSA-N
Compound name
methyl 6-chloro-5-(4-hydroxyanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.99683 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.00411 177.7
[M+Na]+ 385.98605 188.3
[M-H]- 361.98955 185.5
[M+NH4]+ 381.03065 194.1
[M+K]+ 401.95999 182.7
[M+H-H2O]+ 345.99409 173.0
[M+HCOO]- 407.99503 191.0
[M+CH3COO]- 422.01068 211.6
[M+Na-2H]- 383.97150 177.3
[M]+ 362.99628 184.8
[M]- 362.99738 184.8
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.