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]+ 422.15331 201.0
[M+Na]+ 444.13525 210.3
[M-H]- 420.13875 211.3
[M+NH4]+ 439.17985 212.4
[M+K]+ 460.10919 205.6
[M+H-H2O]+ 404.14329 192.7
[M+HCOO]- 466.14423 219.2
[M+CH3COO]- 480.15988 211.5
[M+Na-2H]- 442.12070 200.0
[M]+ 421.14548 210.4
[M]- 421.14658 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.