CID 3010609

Chembl338559

Structural Information

Molecular Formula
C17H14ClN3O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC(=O)N
InChI
InChI=1S/C17H14ClN3O4S/c18-10-6-7-13-12(8-10)16(15(21-13)17(23)20-9-14(19)22)26(24,25)11-4-2-1-3-5-11/h1-8,21H,9H2,(H2,19,22)(H,20,23)
InChIKey
SMMOFPAPRRPHLW-UHFFFAOYSA-N
Compound name
N-(2-amino-2-oxoethyl)-3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.03937 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.04665 187.0
[M+Na]+ 414.02859 195.9
[M-H]- 390.03209 192.6
[M+NH4]+ 409.07319 199.6
[M+K]+ 430.00253 189.2
[M+H-H2O]+ 374.03663 180.8
[M+HCOO]- 436.03757 199.2
[M+CH3COO]- 450.05322 215.9
[M+Na-2H]- 412.01404 189.3
[M]+ 391.03882 191.4
[M]- 391.03992 191.4
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.