CID 479484

Ethyl 1-(p-tolylsulfonyl)-4-(4-pyridyl)pyrrole-3-carboxylate

Structural Information

Molecular Formula
C19H18N2O4S
SMILES
CCOC(=O)C1=CN(C=C1C2=CC=NC=C2)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C19H18N2O4S/c1-3-25-19(22)18-13-21(12-17(18)15-8-10-20-11-9-15)26(23,24)16-6-4-14(2)5-7-16/h4-13H,3H2,1-2H3
InChIKey
CCNWUCZABRCPQA-UHFFFAOYSA-N
Compound name
ethyl 1-(4-methylphenyl)sulfonyl-4-pyridin-4-ylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.09872 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10600 187.0
[M+Na]+ 393.08794 196.2
[M-H]- 369.09144 195.3
[M+NH4]+ 388.13254 198.7
[M+K]+ 409.06188 191.3
[M+H-H2O]+ 353.09598 178.3
[M+HCOO]- 415.09692 203.1
[M+CH3COO]- 429.11257 211.7
[M+Na-2H]- 391.07339 187.4
[M]+ 370.09817 192.8
[M]- 370.09927 192.8
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.