CID 6480735

Chembl191643

Structural Information

Molecular Formula
C15H10FNO3S
SMILES
C1=CC(=CC=C1NC2=CC(=O)C3=C(C2=O)C=C(S3)CO)F
InChI
InChI=1S/C15H10FNO3S/c16-8-1-3-9(4-2-8)17-12-6-13(19)15-11(14(12)20)5-10(7-18)21-15/h1-6,17-18H,7H2
InChIKey
YVSCRIZXVLPWJZ-UHFFFAOYSA-N
Compound name
5-(4-fluoroanilino)-2-(hydroxymethyl)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.03653 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.04381 163.4
[M+Na]+ 326.02575 173.7
[M-H]- 302.02925 169.5
[M+NH4]+ 321.07035 181.4
[M+K]+ 341.99969 167.8
[M+H-H2O]+ 286.03379 156.7
[M+HCOO]- 348.03473 181.0
[M+CH3COO]- 362.05038 202.2
[M+Na-2H]- 324.01120 164.5
[M]+ 303.03598 165.0
[M]- 303.03708 165.0
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.