CID 506833

Chembl84372

Structural Information

Molecular Formula
C17H14Cl2N2O4S
SMILES
CCOC(=O)C1=CC2=C(N1S(=O)(=O)C3=C(C=CC(=C3)Cl)N)C=C(C=C2)Cl
InChI
InChI=1S/C17H14Cl2N2O4S/c1-2-25-17(22)15-7-10-3-4-11(18)8-14(10)21(15)26(23,24)16-9-12(19)5-6-13(16)20/h3-9H,2,20H2,1H3
InChIKey
JPMBQECINMAVLX-UHFFFAOYSA-N
Compound name
ethyl 1-(2-amino-5-chlorophenyl)sulfonyl-6-chloroindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

412.00513 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.01241 191.4
[M+Na]+ 434.99435 203.7
[M-H]- 410.99785 198.7
[M+NH4]+ 430.03895 205.6
[M+K]+ 450.96829 197.1
[M+H-H2O]+ 395.00239 186.1
[M+HCOO]- 457.00333 199.9
[M+CH3COO]- 471.01898 219.2
[M+Na-2H]- 432.97980 192.0
[M]+ 412.00458 201.5
[M]- 412.00568 201.5
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.