CID 6480747

Chembl440206

Structural Information

Molecular Formula
C17H12ClNO4S
SMILES
CC1=CC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)C=C(S3)C(=O)OC)Cl
InChI
InChI=1S/C17H12ClNO4S/c1-8-3-5-9(6-4-8)19-13-12(18)15(21)16-10(14(13)20)7-11(24-16)17(22)23-2/h3-7,19H,1-2H3
InChIKey
GFNMUNGILIDOPQ-UHFFFAOYSA-N
Compound name
methyl 6-chloro-5-(4-methylanilino)-4,7-dioxo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.01755 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.02483 180.0
[M+Na]+ 384.00677 190.9
[M-H]- 360.01027 189.0
[M+NH4]+ 379.05137 197.3
[M+K]+ 399.98071 185.2
[M+H-H2O]+ 344.01481 174.8
[M+HCOO]- 406.01575 194.2
[M+CH3COO]- 420.03140 214.5
[M+Na-2H]- 381.99222 179.0
[M]+ 361.01700 187.7
[M]- 361.01810 187.7
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.