CID 506832

Chembl84341

Structural Information

Molecular Formula
C17H12Cl2N2O6S
SMILES
CCOC(=O)C1=CC2=C(N1S(=O)(=O)C3=C(C=CC(=C3)Cl)[N+](=O)[O-])C=C(C=C2)Cl
InChI
InChI=1S/C17H12Cl2N2O6S/c1-2-27-17(22)15-7-10-3-4-11(18)8-14(10)20(15)28(25,26)16-9-12(19)5-6-13(16)21(23)24/h3-9H,2H2,1H3
InChIKey
TYEIRILSGRRVJG-UHFFFAOYSA-N
Compound name
ethyl 6-chloro-1-(5-chloro-2-nitrophenyl)sulfonylindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.9793 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.98658 197.2
[M+Na]+ 464.96852 206.6
[M-H]- 440.97202 204.4
[M+NH4]+ 460.01312 208.9
[M+K]+ 480.94246 197.5
[M+H-H2O]+ 424.97656 196.1
[M+HCOO]- 486.97750 205.8
[M+CH3COO]- 500.99315 215.6
[M+Na-2H]- 462.95397 200.8
[M]+ 441.97875 206.5
[M]- 441.97985 206.5
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.