CID 497332

Ethyl 1-[5-chloro-2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C19H22ClN3O5S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)CN3CCCC3
InChI
InChI=1S/C19H22ClN3O5S/c1-2-28-19(25)16-6-5-11-23(16)29(26,27)17-12-14(20)7-8-15(17)21-18(24)13-22-9-3-4-10-22/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,21,24)
InChIKey
IFOBGUPGGMOKGZ-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.09686 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.10414 202.7
[M+Na]+ 462.08608 208.8
[M-H]- 438.08958 210.7
[M+NH4]+ 457.13068 213.7
[M+K]+ 478.06002 204.5
[M+H-H2O]+ 422.09412 195.4
[M+HCOO]- 484.09506 212.6
[M+CH3COO]- 498.11071 222.5
[M+Na-2H]- 460.07153 198.9
[M]+ 439.09631 208.3
[M]- 439.09741 208.3
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.