CID 479485

1-(4-nitro-benzenesulfonyl)-4-pyridin-4-yl-1h-pyrrole-3-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C18H15N3O6S
SMILES
CCOC(=O)C1=CN(C=C1C2=CC=NC=C2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H15N3O6S/c1-2-27-18(22)17-12-20(11-16(17)13-7-9-19-10-8-13)28(25,26)15-5-3-14(4-6-15)21(23)24/h3-12H,2H2,1H3
InChIKey
XPHVOLTXOGSAIP-UHFFFAOYSA-N
Compound name
ethyl 1-(4-nitrophenyl)sulfonyl-4-pyridin-4-ylpyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.06815 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07543 191.3
[M+Na]+ 424.05737 197.7
[M-H]- 400.06087 199.6
[M+NH4]+ 419.10197 200.1
[M+K]+ 440.03131 189.5
[M+H-H2O]+ 384.06541 186.4
[M+HCOO]- 446.06635 208.3
[M+CH3COO]- 460.08200 209.8
[M+Na-2H]- 422.04282 195.6
[M]+ 401.06760 194.1
[M]- 401.06870 194.1
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.