CID 483549

N-(4-pyridylmethyl)-5-chloro-3-phenylsulfinylindole-2-carboxamide

Structural Information

Molecular Formula
C21H16ClN3O2S
SMILES
C1=CC=C(C=C1)S(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)NCC4=CC=NC=C4
InChI
InChI=1S/C21H16ClN3O2S/c22-15-6-7-18-17(12-15)20(28(27)16-4-2-1-3-5-16)19(25-18)21(26)24-13-14-8-10-23-11-9-14/h1-12,25H,13H2,(H,24,26)
InChIKey
NJTUJVUDWKHCJO-UHFFFAOYSA-N
Compound name
3-(benzenesulfinyl)-5-chloro-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

409.0652 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.07248 192.1
[M+Na]+ 432.05442 201.6
[M-H]- 408.05792 199.7
[M+NH4]+ 427.09902 203.1
[M+K]+ 448.02836 193.0
[M+H-H2O]+ 392.06246 183.7
[M+HCOO]- 454.06340 203.7
[M+CH3COO]- 468.07905 201.6
[M+Na-2H]- 430.03987 193.7
[M]+ 409.06465 196.8
[M]- 409.06575 196.8
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

patents stripe