CID 497333

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

Structural Information

Molecular Formula
C18H17ClN4O5S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)CN3C=CN=C3
InChI
InChI=1S/C18H17ClN4O5S/c1-2-28-18(25)15-4-3-8-23(15)29(26,27)16-10-13(19)5-6-14(16)21-17(24)11-22-9-7-20-12-22/h3-10,12H,2,11H2,1H3,(H,21,24)
InChIKey
NPWNFZZKWUHKEO-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-[(2-imidazol-1-ylacetyl)amino]phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.06082 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.06810 199.5
[M+Na]+ 459.05004 208.9
[M-H]- 435.05354 207.7
[M+NH4]+ 454.09464 209.5
[M+K]+ 475.02398 204.2
[M+H-H2O]+ 419.05808 191.4
[M+HCOO]- 481.05902 212.6
[M+CH3COO]- 495.07467 221.3
[M+Na-2H]- 457.03549 198.5
[M]+ 436.06027 209.0
[M]- 436.06137 209.0
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.