CID 497329

Ethyl 1-[5-chloro-2-[[2-(cyclopropylamino)acetyl]amino]phenyl]sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C18H20ClN3O5S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)CNC3CC3
InChI
InChI=1S/C18H20ClN3O5S/c1-2-27-18(24)15-4-3-9-22(15)28(25,26)16-10-12(19)5-8-14(16)21-17(23)11-20-13-6-7-13/h3-5,8-10,13,20H,2,6-7,11H2,1H3,(H,21,23)
InChIKey
JKCBTAPQDYAERM-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-[[2-(cyclopropylamino)acetyl]amino]phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.0812 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.08848 189.1
[M+Na]+ 448.07042 196.6
[M-H]- 424.07392 198.1
[M+NH4]+ 443.11502 195.5
[M+K]+ 464.04436 190.3
[M+H-H2O]+ 408.07846 182.6
[M+HCOO]- 470.07940 202.7
[M+CH3COO]- 484.09505 225.4
[M+Na-2H]- 446.05587 189.3
[M]+ 425.08065 198.3
[M]- 425.08175 198.3
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.