CID 477806

Chembl54958

Structural Information

Molecular Formula
C15H17ClN2O5S
SMILES
CCOC(=O)C1=CC(=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)N)C(C)O
InChI
InChI=1S/C15H17ClN2O5S/c1-3-23-15(20)13-6-10(9(2)19)8-18(13)24(21,22)14-7-11(16)4-5-12(14)17/h4-9,19H,3,17H2,1-2H3
InChIKey
MSYDNZGZPOTNBF-UHFFFAOYSA-N
Compound name
ethyl 1-(2-amino-5-chlorophenyl)sulfonyl-4-(1-hydroxyethyl)pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.05466 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.06194 181.9
[M+Na]+ 395.04388 190.6
[M-H]- 371.04738 186.9
[M+NH4]+ 390.08848 195.1
[M+K]+ 411.01782 185.9
[M+H-H2O]+ 355.05192 176.2
[M+HCOO]- 417.05286 192.6
[M+CH3COO]- 431.06851 211.3
[M+Na-2H]- 393.02933 179.8
[M]+ 372.05411 188.3
[M]- 372.05521 188.3
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.