CID 3008068

Chembl167521

Structural Information

Molecular Formula
C20H19NO4S2
SMILES
CC1=CC(=C(C=C1)S(=O)(=O)N(C)C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C20H19NO4S2/c1-13-9-10-18(14(2)11-13)27(24,25)21(3)16-12-17(26-19(16)20(22)23)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,22,23)
InChIKey
CRSZSCVRNCJSPS-UHFFFAOYSA-N
Compound name
3-[(2,4-dimethylphenyl)sulfonyl-methylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

401.07556 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.08284 193.6
[M+Na]+ 424.06478 201.5
[M-H]- 400.06828 203.8
[M+NH4]+ 419.10938 206.6
[M+K]+ 440.03872 196.1
[M+H-H2O]+ 384.07282 186.5
[M+HCOO]- 446.07376 206.3
[M+CH3COO]- 460.08941 221.1
[M+Na-2H]- 422.05023 192.1
[M]+ 401.07501 199.1
[M]- 401.07611 199.1
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