CID 515918

Phenyl 1-(5-chloro-2-nitro-phenyl)sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C17H11ClN2O6S
SMILES
C1=CC=C(C=C1)OC(=O)C2=CC=CN2S(=O)(=O)C3=C(C=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H11ClN2O6S/c18-12-8-9-14(20(22)23)16(11-12)27(24,25)19-10-4-7-15(19)17(21)26-13-5-2-1-3-6-13/h1-11H
InChIKey
KJMKIVBGWGMYCR-UHFFFAOYSA-N
Compound name
phenyl 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.00262 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.00990 190.8
[M+Na]+ 428.99184 197.9
[M-H]- 404.99534 200.2
[M+NH4]+ 424.03644 201.5
[M+K]+ 444.96578 189.1
[M+H-H2O]+ 388.99988 187.5
[M+HCOO]- 451.00082 204.8
[M+CH3COO]- 465.01647 207.7
[M+Na-2H]- 426.97729 194.6
[M]+ 406.00207 195.3
[M]- 406.00317 195.3
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.