CID 6480756

Chembl191459

Structural Information

Molecular Formula
C16H12ClNO3S
SMILES
CC1=CC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)C=C(S3)CO)Cl
InChI
InChI=1S/C16H12ClNO3S/c1-8-2-4-9(5-3-8)18-13-12(17)15(21)16-11(14(13)20)6-10(7-19)22-16/h2-6,18-19H,7H2,1H3
InChIKey
WCHMIJRSUKDAGK-UHFFFAOYSA-N
Compound name
6-chloro-2-(hydroxymethyl)-5-(4-methylanilino)-1-benzothiophene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.02264 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.02992 173.1
[M+Na]+ 356.01186 184.4
[M-H]- 332.01536 180.7
[M+NH4]+ 351.05646 191.1
[M+K]+ 371.98580 177.3
[M+H-H2O]+ 316.01990 168.3
[M+HCOO]- 378.02084 186.7
[M+CH3COO]- 392.03649 207.5
[M+Na-2H]- 353.99731 173.0
[M]+ 333.02209 178.6
[M]- 333.02319 178.6
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.