CID 6480752

Chembl365150

Structural Information

Molecular Formula
C15H9ClFNO3S
SMILES
C1=CC(=CC=C1NC2=C(C(=O)C3=C(C2=O)C=C(S3)CO)Cl)F
InChI
InChI=1S/C15H9ClFNO3S/c16-11-12(18-8-3-1-7(17)2-4-8)13(20)10-5-9(6-19)22-15(10)14(11)21/h1-5,18-19H,6H2
InChIKey
SQZSRKLAXOYGTN-UHFFFAOYSA-N
Compound name
6-chloro-5-(4-fluoroanilino)-2-(hydroxymethyl)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.99756 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.00484 170.5
[M+Na]+ 359.98678 182.3
[M-H]- 335.99028 176.9
[M+NH4]+ 355.03138 188.3
[M+K]+ 375.96072 175.0
[M+H-H2O]+ 319.99482 165.0
[M+HCOO]- 381.99576 183.5
[M+CH3COO]- 396.01141 207.2
[M+Na-2H]- 357.97223 170.5
[M]+ 336.99701 174.7
[M]- 336.99811 174.7
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.