CID 506524

Chembl354813

Structural Information

Molecular Formula
C21H19NO5S2
SMILES
CC1=CC(=C(C=C1)S(=O)(=O)NC2=C(SC(=C2)C3=CC=C(C=C3)C(=O)C)C(=O)O)C
InChI
InChI=1S/C21H19NO5S2/c1-12-4-9-19(13(2)10-12)29(26,27)22-17-11-18(28-20(17)21(24)25)16-7-5-15(6-8-16)14(3)23/h4-11,22H,1-3H3,(H,24,25)
InChIKey
OGAHZDMHUZJUCM-UHFFFAOYSA-N
Compound name
5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

429.07047 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.07775 199.7
[M+Na]+ 452.05969 207.0
[M-H]- 428.06319 208.4
[M+NH4]+ 447.10429 210.7
[M+K]+ 468.03363 200.9
[M+H-H2O]+ 412.06773 192.7
[M+HCOO]- 474.06867 210.7
[M+CH3COO]- 488.08432 224.6
[M+Na-2H]- 450.04514 197.3
[M]+ 429.06992 204.7
[M]- 429.07102 204.7
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

patents stripe