CID 44438053

Chembl395468

Structural Information

Molecular Formula
C24H21N3S
SMILES
CC1=CC(=CN2C1=NC=C2CSCCC3=CC=CC=C3)C4=CC=CC(=C4)C#N
InChI
InChI=1S/C24H21N3S/c1-18-12-22(21-9-5-8-20(13-21)14-25)16-27-23(15-26-24(18)27)17-28-11-10-19-6-3-2-4-7-19/h2-9,12-13,15-16H,10-11,17H2,1H3
InChIKey
DPTNQYOXQKMSHR-UHFFFAOYSA-N
Compound name
3-[8-methyl-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridin-6-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.14563 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15291 199.9
[M+Na]+ 406.13485 212.7
[M-H]- 382.13835 205.9
[M+NH4]+ 401.17945 210.9
[M+K]+ 422.10879 201.5
[M+H-H2O]+ 366.14289 183.5
[M+HCOO]- 428.14383 212.9
[M+CH3COO]- 442.15948 208.2
[M+Na-2H]- 404.12030 199.4
[M]+ 383.14508 199.3
[M]- 383.14618 199.3
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.