CID 500955

Chembl422746

Structural Information

Molecular Formula
C23H23N3O3S
SMILES
CC1=CSC(=N1)C(=O)C2=C(C3=C(O2)C=CC=C3OCCCNCC4=CN=CC=C4)C
InChI
InChI=1S/C23H23N3O3S/c1-15-14-30-23(26-15)21(27)22-16(2)20-18(7-3-8-19(20)29-22)28-11-5-10-25-13-17-6-4-9-24-12-17/h3-4,6-9,12,14,25H,5,10-11,13H2,1-2H3
InChIKey
YRJMZLJGDWHBQG-UHFFFAOYSA-N
Compound name
[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(4-methyl-1,3-thiazol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.14603 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.153306 201.0
[M+Na]+ 444.135248 210.3
[M-H]- 420.138754 211.3
[M+NH4]+ 439.179853 212.4
[M+K]+ 460.109188 205.6
[M+H-H2O]+ 404.143290 192.7
[M+HCOO]- 466.144231 219.2
[M+CH3COO]- 480.159881 211.5
[M+Na-2H]- 442.120696 200.0
[M]+ 421.14548142 210.4
[M]- 421.14657858 210.4
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.