CID 3010611

Chembl127012

Structural Information

Molecular Formula
C20H20ClN3O4S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NC(C)C(=O)N)C
InChI
InChI=1S/C20H20ClN3O4S/c1-10-6-11(2)8-14(7-10)29(27,28)18-15-9-13(21)4-5-16(15)24-17(18)20(26)23-12(3)19(22)25/h4-9,12,24H,1-3H3,(H2,22,25)(H,23,26)
InChIKey
UDJDZBKDACDLLY-UHFFFAOYSA-N
Compound name
N-(1-amino-1-oxopropan-2-yl)-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

433.0863 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.09358 200.0
[M+Na]+ 456.07552 208.6
[M-H]- 432.07902 205.9
[M+NH4]+ 451.12012 211.3
[M+K]+ 472.04946 202.3
[M+H-H2O]+ 416.08356 194.0
[M+HCOO]- 478.08450 210.0
[M+CH3COO]- 492.10015 228.3
[M+Na-2H]- 454.06097 198.7
[M]+ 433.08575 205.7
[M]- 433.08685 205.7
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.