CID 3010610

Chembl443548

Structural Information

Molecular Formula
C18H16ClN3O4S
SMILES
CC(C(=O)N)NC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H16ClN3O4S/c1-10(17(20)23)21-18(24)15-16(13-9-11(19)7-8-14(13)22-15)27(25,26)12-5-3-2-4-6-12/h2-10,22H,1H3,(H2,20,23)(H,21,24)
InChIKey
JRPKAXMNMBIYGN-UHFFFAOYSA-N
Compound name
N-(1-amino-1-oxopropan-2-yl)-3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.055 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.06228 190.7
[M+Na]+ 428.04422 198.8
[M-H]- 404.04772 196.3
[M+NH4]+ 423.08882 202.7
[M+K]+ 444.01816 192.6
[M+H-H2O]+ 388.05226 184.7
[M+HCOO]- 450.05320 201.6
[M+CH3COO]- 464.06885 219.8
[M+Na-2H]- 426.02967 191.7
[M]+ 405.05445 195.0
[M]- 405.05555 195.0
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.