CID 510648

Chembl126603

Structural Information

Molecular Formula
C19H18ClN3O4S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC(=O)N)C
InChI
InChI=1S/C19H18ClN3O4S/c1-10-5-11(2)7-13(6-10)28(26,27)18-14-8-12(20)3-4-15(14)23-17(18)19(25)22-9-16(21)24/h3-8,23H,9H2,1-2H3,(H2,21,24)(H,22,25)
InChIKey
BCAYSECFKPQNNX-UHFFFAOYSA-N
Compound name
N-(2-amino-2-oxoethyl)-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

419.07065 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.07793 196.5
[M+Na]+ 442.05987 206.1
[M-H]- 418.06337 202.5
[M+NH4]+ 437.10447 208.5
[M+K]+ 458.03381 199.2
[M+H-H2O]+ 402.06791 190.5
[M+HCOO]- 464.06885 207.9
[M+CH3COO]- 478.08450 224.4
[M+Na-2H]- 440.04532 196.6
[M]+ 419.07010 202.4
[M]- 419.07120 202.4
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.