CID 477808

Chembl54678

Structural Information

Molecular Formula
C20H19ClN2O5S
SMILES
CCOC(=O)C1=CC(=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)N)COC3=CC=CC=C3
InChI
InChI=1S/C20H19ClN2O5S/c1-2-27-20(24)18-10-14(13-28-16-6-4-3-5-7-16)12-23(18)29(25,26)19-11-15(21)8-9-17(19)22/h3-12H,2,13,22H2,1H3
InChIKey
ATZCDBKPHXPNRM-UHFFFAOYSA-N
Compound name
ethyl 1-(2-amino-5-chlorophenyl)sulfonyl-4-(phenoxymethyl)pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.0703 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.07758 200.5
[M+Na]+ 457.05952 209.1
[M-H]- 433.06302 209.6
[M+NH4]+ 452.10412 211.3
[M+K]+ 473.03346 203.4
[M+H-H2O]+ 417.06756 192.6
[M+HCOO]- 479.06850 213.4
[M+CH3COO]- 493.08415 223.4
[M+Na-2H]- 455.04497 199.6
[M]+ 434.06975 208.5
[M]- 434.07085 208.5
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.