CID 503524

Chembl165438

Structural Information

Molecular Formula
C17H12ClNO4S2
SMILES
C1=CC=C(C=C1)C2=CC(=C(S2)C(=O)O)NS(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClNO4S2/c18-12-6-8-13(9-7-12)25(22,23)19-14-10-15(24-16(14)17(20)21)11-4-2-1-3-5-11/h1-10,19H,(H,20,21)
InChIKey
USYDPWDCQLRHIY-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)sulfonylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

392.98962 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.99690 187.5
[M+Na]+ 415.97884 196.5
[M-H]- 391.98234 196.7
[M+NH4]+ 411.02344 201.0
[M+K]+ 431.95278 189.0
[M+H-H2O]+ 375.98688 181.9
[M+HCOO]- 437.98782 196.5
[M+CH3COO]- 452.00347 211.7
[M+Na-2H]- 413.96429 188.1
[M]+ 392.98907 192.5
[M]- 392.99017 192.5
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

patents stripe