CID 5278336

Ethyl 4-(2-amino-5-chloro-phenyl)sulfonyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C13H13ClN2O4S
SMILES
CCOC(=O)C1=CNC=C1S(=O)(=O)C2=C(C=CC(=C2)Cl)N
InChI
InChI=1S/C13H13ClN2O4S/c1-2-20-13(17)9-6-16-7-12(9)21(18,19)11-5-8(14)3-4-10(11)15/h3-7,16H,2,15H2,1H3
InChIKey
IQBDSWFRFZLYPU-UHFFFAOYSA-N
Compound name
ethyl 4-(2-amino-5-chlorophenyl)sulfonyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.02844 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.03572 171.7
[M+Na]+ 351.01766 181.2
[M-H]- 327.02116 176.6
[M+NH4]+ 346.06226 186.6
[M+K]+ 366.99160 175.5
[M+H-H2O]+ 311.02570 166.0
[M+HCOO]- 373.02664 183.9
[M+CH3COO]- 387.04229 201.0
[M+Na-2H]- 349.00311 171.7
[M]+ 328.02789 176.1
[M]- 328.02899 176.1
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.