CID 6480736

Chembl191515

Structural Information

Molecular Formula
C15H10ClNO3S
SMILES
C1=CC(=CC=C1NC2=CC(=O)C3=C(C2=O)C=C(S3)CO)Cl
InChI
InChI=1S/C15H10ClNO3S/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
GIFUSTIHQPBVFJ-UHFFFAOYSA-N
Compound name
5-(4-chloroanilino)-2-(hydroxymethyl)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.007 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.01428 168.5
[M+Na]+ 341.99622 179.5
[M-H]- 317.99972 176.0
[M+NH4]+ 337.04082 186.8
[M+K]+ 357.97016 172.6
[M+H-H2O]+ 302.00426 163.7
[M+HCOO]- 364.00520 182.6
[M+CH3COO]- 378.02085 180.9
[M+Na-2H]- 339.98167 169.6
[M]+ 319.00645 173.3
[M]- 319.00755 173.3
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.