CID 10319365

Chembl243550

Structural Information

Molecular Formula
C20H16BrN3S
SMILES
C1=CC=C(C=C1)SCC2=NC3=CN(C=CC3=N2)CC4=CC=C(C=C4)Br
InChI
InChI=1S/C20H16BrN3S/c21-16-8-6-15(7-9-16)12-24-11-10-18-19(13-24)23-20(22-18)14-25-17-4-2-1-3-5-17/h1-11,13H,12,14H2
InChIKey
MTWGESHKSOCJSY-UHFFFAOYSA-N
Compound name
5-[(4-bromophenyl)methyl]-2-(phenylsulfanylmethyl)imidazo[4,5-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

409.02484 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.03212 180.0
[M+Na]+ 432.01406 193.3
[M-H]- 408.01756 189.8
[M+NH4]+ 427.05866 194.6
[M+K]+ 447.98800 179.1
[M+H-H2O]+ 392.02210 178.3
[M+HCOO]- 454.02304 194.2
[M+CH3COO]- 468.03869 192.7
[M+Na-2H]- 429.99951 184.3
[M]+ 409.02429 201.8
[M]- 409.02539 201.8
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

patents stripe