CID 5278341

Ethyl 4-(benzenesulfonyl)-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C13H13NO4S
SMILES
CCOC(=O)C1=CNC=C1S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H13NO4S/c1-2-18-13(15)11-8-14-9-12(11)19(16,17)10-6-4-3-5-7-10/h3-9,14H,2H2,1H3
InChIKey
WEIAZMZGZITWCQ-UHFFFAOYSA-N
Compound name
ethyl 4-(benzenesulfonyl)-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.05652 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.06380 162.2
[M+Na]+ 302.04574 170.6
[M-H]- 278.04924 167.0
[M+NH4]+ 297.09034 178.3
[M+K]+ 318.01968 166.7
[M+H-H2O]+ 262.05378 155.7
[M+HCOO]- 324.05472 178.8
[M+CH3COO]- 338.07037 190.2
[M+Na-2H]- 300.03119 164.0
[M]+ 279.05597 165.5
[M]- 279.05707 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.