CID 475665

Chembl56920

Structural Information

Molecular Formula
C20H17Cl3N2O5S
SMILES
CCOC(=O)C1=CC(=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)N)C(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C20H17Cl3N2O5S/c1-2-30-20(27)17-7-11(19(26)14-5-3-12(21)8-15(14)23)10-25(17)31(28,29)18-9-13(22)4-6-16(18)24/h3-10,19,26H,2,24H2,1H3
InChIKey
WVGFXGGVTYEOIL-UHFFFAOYSA-N
Compound name
ethyl 1-(2-amino-5-chlorophenyl)sulfonyl-4-[(2,4-dichlorophenyl)-hydroxymethyl]pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.99237 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.99965 207.1
[M+Na]+ 524.98159 216.3
[M-H]- 500.98509 214.1
[M+NH4]+ 520.02619 215.8
[M+K]+ 540.95553 210.0
[M+H-H2O]+ 484.98963 201.8
[M+HCOO]- 546.99057 207.6
[M+CH3COO]- 561.00622 232.5
[M+Na-2H]- 522.96704 202.8
[M]+ 501.99182 215.3
[M]- 501.99292 215.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.