CID 477812

Bdbm2407

Structural Information

Molecular Formula
C17H15ClN2O4S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)N3C=CC=C3
InChI
InChI=1S/C17H15ClN2O4S/c1-2-24-17(21)15-6-5-11-20(15)25(22,23)16-12-13(18)7-8-14(16)19-9-3-4-10-19/h3-12H,2H2,1H3
InChIKey
NXVHCZJEXTYRTI-UHFFFAOYSA-N
Compound name
ethyl 1-(5-chloro-2-pyrrol-1-ylphenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.0441 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.05138 187.3
[M+Na]+ 401.03332 199.0
[M-H]- 377.03682 196.9
[M+NH4]+ 396.07792 201.9
[M+K]+ 417.00726 193.7
[M+H-H2O]+ 361.04136 180.3
[M+HCOO]- 423.04230 201.8
[M+CH3COO]- 437.05795 209.1
[M+Na-2H]- 399.01877 186.3
[M]+ 378.04355 197.0
[M]- 378.04465 197.0
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.