CID 6480757

Chembl370978

Structural Information

Molecular Formula
C16H12ClNO4S
SMILES
COC1=CC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)C=C(S3)CO)Cl
InChI
InChI=1S/C16H12ClNO4S/c1-22-9-4-2-8(3-5-9)18-13-12(17)15(21)16-11(14(13)20)6-10(7-19)23-16/h2-6,18-19H,7H2,1H3
InChIKey
GLNYEWYLDMFYFM-UHFFFAOYSA-N
Compound name
6-chloro-2-(hydroxymethyl)-5-(4-methoxyanilino)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.01755 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02483 175.7
[M+Na]+ 372.00677 186.7
[M-H]- 348.01027 183.3
[M+NH4]+ 367.05137 192.9
[M+K]+ 387.98071 180.3
[M+H-H2O]+ 332.01481 170.8
[M+HCOO]- 394.01575 189.6
[M+CH3COO]- 408.03140 209.7
[M+Na-2H]- 369.99222 176.0
[M]+ 349.01700 182.6
[M]- 349.01810 182.6
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.