CID 475663

Chembl58317

Structural Information

Molecular Formula
C21H19Cl2NO5S
SMILES
CCOC(=O)C1=CC(=CN1S(=O)(=O)C2=CC=C(C=C2)C)C(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C21H19Cl2NO5S/c1-3-29-21(26)19-10-14(20(25)17-9-6-15(22)11-18(17)23)12-24(19)30(27,28)16-7-4-13(2)5-8-16/h4-12,20,25H,3H2,1-2H3
InChIKey
BEYYJORPMDSXDQ-UHFFFAOYSA-N
Compound name
ethyl 4-[(2,4-dichlorophenyl)-hydroxymethyl]-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.0361 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.04338 203.0
[M+Na]+ 490.02532 212.4
[M-H]- 466.02882 211.2
[M+NH4]+ 485.06992 213.3
[M+K]+ 505.99926 206.1
[M+H-H2O]+ 450.03336 196.8
[M+HCOO]- 512.03430 207.9
[M+CH3COO]- 526.04995 225.4
[M+Na-2H]- 488.01077 199.7
[M]+ 467.03555 212.5
[M]- 467.03665 212.5
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.