CID 497354

Ethyl 1-(3-nitrophenyl)sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C13H12N2O6S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O6S/c1-2-21-13(16)12-7-4-8-14(12)22(19,20)11-6-3-5-10(9-11)15(17)18/h3-9H,2H2,1H3
InChIKey
GZLBMKINQBMKBC-UHFFFAOYSA-N
Compound name
ethyl 1-(3-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0416 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.04888 170.9
[M+Na]+ 347.03082 177.9
[M-H]- 323.03432 177.2
[M+NH4]+ 342.07542 184.6
[M+K]+ 363.00476 171.1
[M+H-H2O]+ 307.03886 168.1
[M+HCOO]- 369.03980 189.6
[M+CH3COO]- 383.05545 194.8
[M+Na-2H]- 345.01627 175.4
[M]+ 324.04105 174.0
[M]- 324.04215 174.0
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.