CID 477810

Bdbm2405

Structural Information

Molecular Formula
C20H20ClN3O4S
SMILES
CCOC(=O)C1=CC(=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)N)CNC3=CC=CC=C3
InChI
InChI=1S/C20H20ClN3O4S/c1-2-28-20(25)18-10-14(12-23-16-6-4-3-5-7-16)13-24(18)29(26,27)19-11-15(21)8-9-17(19)22/h3-11,13,23H,2,12,22H2,1H3
InChIKey
HXUHSCPIFCWLAS-UHFFFAOYSA-N
Compound name
ethyl 1-(2-amino-5-chlorophenyl)sulfonyl-4-(anilinomethyl)pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.0863 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.09358 201.2
[M+Na]+ 456.07552 209.2
[M-H]- 432.07902 210.1
[M+NH4]+ 451.12012 211.8
[M+K]+ 472.04946 202.7
[M+H-H2O]+ 416.08356 193.1
[M+HCOO]- 478.08450 214.9
[M+CH3COO]- 492.10015 226.5
[M+Na-2H]- 454.06097 200.9
[M]+ 433.08575 207.2
[M]- 433.08685 207.2
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

No patent data available for this compound.