CID 477811

Chembl55685

Structural Information

Molecular Formula
C21H22ClN3O4S
SMILES
CC(C)OC(=O)C1=CC(=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)N)CNC3=CC=CC=C3
InChI
InChI=1S/C21H22ClN3O4S/c1-14(2)29-21(26)19-10-15(12-24-17-6-4-3-5-7-17)13-25(19)30(27,28)20-11-16(22)8-9-18(20)23/h3-11,13-14,24H,12,23H2,1-2H3
InChIKey
LPNZIIYWPPYQJW-UHFFFAOYSA-N
Compound name
propan-2-yl 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

447.10196 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.10924 204.8
[M+Na]+ 470.09118 212.0
[M-H]- 446.09468 213.7
[M+NH4]+ 465.13578 214.8
[M+K]+ 486.06512 206.0
[M+H-H2O]+ 430.09922 196.8
[M+HCOO]- 492.10016 217.2
[M+CH3COO]- 506.11581 230.3
[M+Na-2H]- 468.07663 203.2
[M]+ 447.10141 210.7
[M]- 447.10251 210.7
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.