CID 483550

N-(3-aminobenzyl)-3-phenylsulfonyl-5-chloroindole-2-carboxamide

Structural Information

Molecular Formula
C22H18ClN3O3S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC(=CC=C4)N
InChI
InChI=1S/C22H18ClN3O3S/c23-15-9-10-19-18(12-15)21(30(28,29)17-7-2-1-3-8-17)20(26-19)22(27)25-13-14-5-4-6-16(24)11-14/h1-12,26H,13,24H2,(H,25,27)
InChIKey
DDEKZCMUKXTJKD-UHFFFAOYSA-N
Compound name
N-[(3-aminophenyl)methyl]-3-(benzenesulfonyl)-5-chloro-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

439.07574 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.08302 201.8
[M+Na]+ 462.06496 211.2
[M-H]- 438.06846 210.5
[M+NH4]+ 457.10956 212.5
[M+K]+ 478.03890 202.7
[M+H-H2O]+ 422.07300 194.3
[M+HCOO]- 484.07394 214.4
[M+CH3COO]- 498.08959 211.0
[M+Na-2H]- 460.05041 204.3
[M]+ 439.07519 206.0
[M]- 439.07629 206.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.