CID 44438052

Chembl245834

Structural Information

Molecular Formula
C23H21N3O2S
SMILES
CC1=CN2C(=CN=C2C(=C1)C3=CC(=CC=C3)[N+](=O)[O-])CSCCC4=CC=CC=C4
InChI
InChI=1S/C23H21N3O2S/c1-17-12-22(19-8-5-9-20(13-19)26(27)28)23-24-14-21(25(23)15-17)16-29-11-10-18-6-3-2-4-7-18/h2-9,12-15H,10-11,16H2,1H3
InChIKey
VRQFPGYYZZYAEE-UHFFFAOYSA-N
Compound name
6-methyl-8-(3-nitrophenyl)-3-(2-phenylethylsulfanylmethyl)imidazo[1,2-a]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.13544 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14272 197.0
[M+Na]+ 426.12466 204.7
[M-H]- 402.12816 205.6
[M+NH4]+ 421.16926 207.5
[M+K]+ 442.09860 193.0
[M+H-H2O]+ 386.13270 191.1
[M+HCOO]- 448.13364 214.8
[M+CH3COO]- 462.14929 217.1
[M+Na-2H]- 424.11011 200.3
[M]+ 403.13489 200.2
[M]- 403.13599 200.2
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.