CID 464783

173908-23-1

Structural Information

Molecular Formula
C13H11ClN2O6S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H11ClN2O6S/c1-2-22-13(17)11-4-3-7-15(11)23(20,21)12-8-9(16(18)19)5-6-10(12)14/h3-8H,2H2,1H3
InChIKey
OZKZBBVDHQLRHE-UHFFFAOYSA-N
Compound name
ethyl 1-(2-chloro-5-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.00262 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.00990 177.2
[M+Na]+ 380.99184 185.2
[M-H]- 356.99534 183.8
[M+NH4]+ 376.03644 190.6
[M+K]+ 396.96578 177.3
[M+H-H2O]+ 340.99988 175.6
[M+HCOO]- 403.00082 191.3
[M+CH3COO]- 417.01647 199.7
[M+Na-2H]- 378.97729 180.7
[M]+ 358.00207 182.8
[M]- 358.00317 182.8
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.