CID 477807

Chembl56353

Structural Information

Molecular Formula
C15H15ClN2O4S
SMILES
CCOC(=O)C1=CC(=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)N)C=C
InChI
InChI=1S/C15H15ClN2O4S/c1-3-10-7-13(15(19)22-4-2)18(9-10)23(20,21)14-8-11(16)5-6-12(14)17/h3,5-9H,1,4,17H2,2H3
InChIKey
BEUOHDKNYAHJAX-UHFFFAOYSA-N
Compound name
ethyl 1-(2-amino-5-chlorophenyl)sulfonyl-4-ethenylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.0441 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.05138 179.9
[M+Na]+ 377.03332 190.0
[M-H]- 353.03682 186.2
[M+NH4]+ 372.07792 194.6
[M+K]+ 393.00726 184.1
[M+H-H2O]+ 337.04136 173.8
[M+HCOO]- 399.04230 193.0
[M+CH3COO]- 413.05795 209.7
[M+Na-2H]- 375.01877 178.6
[M]+ 354.04355 186.4
[M]- 354.04465 186.4
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.