CID 464714

173908-14-0

Structural Information

Molecular Formula
C13H10Cl2N2O6S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=CC(=C(C=C2[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C13H10Cl2N2O6S/c1-2-23-13(18)10-4-3-5-16(10)24(21,22)12-7-9(15)8(14)6-11(12)17(19)20/h3-7H,2H2,1H3
InChIKey
ATXFAQDJODCEAZ-UHFFFAOYSA-N
Compound name
ethyl 1-(4,5-dichloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.96365 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.97093 183.1
[M+Na]+ 414.95287 191.7
[M-H]- 390.95637 189.3
[M+NH4]+ 409.99747 195.8
[M+K]+ 430.92681 183.1
[M+H-H2O]+ 374.96091 182.5
[M+HCOO]- 436.96185 192.0
[M+CH3COO]- 450.97750 205.1
[M+Na-2H]- 412.93832 185.2
[M]+ 391.96310 190.0
[M]- 391.96420 190.0
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.