CID 506523

Chembl167155

Structural Information

Molecular Formula
C20H17NO5S2
SMILES
CC1=CC=CC=C1S(=O)(=O)NC2=C(SC(=C2)C3=CC=C(C=C3)C(=O)C)C(=O)O
InChI
InChI=1S/C20H17NO5S2/c1-12-5-3-4-6-18(12)28(25,26)21-16-11-17(27-19(16)20(23)24)15-9-7-14(8-10-15)13(2)22/h3-11,21H,1-2H3,(H,23,24)
InChIKey
GZABBCGORNZLBS-UHFFFAOYSA-N
Compound name
5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

415.0548 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.06208 196.1
[M+Na]+ 438.04402 203.3
[M-H]- 414.04752 204.7
[M+NH4]+ 433.08862 207.5
[M+K]+ 454.01796 197.2
[M+H-H2O]+ 398.05206 189.2
[M+HCOO]- 460.05300 207.6
[M+CH3COO]- 474.06865 220.4
[M+Na-2H]- 436.02947 194.7
[M]+ 415.05425 200.4
[M]- 415.05535 200.4
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