CID 468771

N-(3-methoxy-4-pyridyl)methyl-5-chloro-3-phenylthioindole-2-carboxamide

Structural Information

Molecular Formula
C22H18ClN3O2S
SMILES
COC1=NC=CC(=C1)CNC(=O)C2=C(C3=C(N2)C=CC(=C3)Cl)SC4=CC=CC=C4
InChI
InChI=1S/C22H18ClN3O2S/c1-28-19-11-14(9-10-24-19)13-25-22(27)20-21(29-16-5-3-2-4-6-16)17-12-15(23)7-8-18(17)26-20/h2-12,26H,13H2,1H3,(H,25,27)
InChIKey
MQYDFGVACRETCL-UHFFFAOYSA-N
Compound name
5-chloro-N-[(2-methoxypyridin-4-yl)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.0808 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.08808 197.1
[M+Na]+ 446.07002 207.1
[M-H]- 422.07352 204.8
[M+NH4]+ 441.11462 207.9
[M+K]+ 462.04396 198.4
[M+H-H2O]+ 406.07806 188.4
[M+HCOO]- 468.07900 209.2
[M+CH3COO]- 482.09465 206.6
[M+Na-2H]- 444.05547 198.5
[M]+ 423.08025 203.7
[M]- 423.08135 203.7
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.