CID 506831

Chembl82103

Structural Information

Molecular Formula
C17H13Cl2NO4S
SMILES
CCOC(=O)C1=CC2=C(N1S(=O)(=O)C3=CC=C(C=C3)Cl)C=C(C=C2)Cl
InChI
InChI=1S/C17H13Cl2NO4S/c1-2-24-17(21)16-9-11-3-4-13(19)10-15(11)20(16)25(22,23)14-7-5-12(18)6-8-14/h3-10H,2H2,1H3
InChIKey
ADTFTWKEILGKFY-UHFFFAOYSA-N
Compound name
ethyl 6-chloro-1-(4-chlorophenyl)sulfonylindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

396.99423 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.00151 186.9
[M+Na]+ 419.98345 199.6
[M-H]- 395.98695 194.6
[M+NH4]+ 415.02805 202.1
[M+K]+ 435.95739 193.1
[M+H-H2O]+ 379.99149 181.5
[M+HCOO]- 441.99243 195.1
[M+CH3COO]- 456.00808 213.4
[M+Na-2H]- 417.96890 188.3
[M]+ 396.99368 198.2
[M]- 396.99478 198.2
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

patents stripe