CID 491420

Chembl148504

Structural Information

Molecular Formula
C16H15BrN2S
SMILES
CC1=CC(=CN2C1=NC=C2CSCC3=CC=CC=C3)Br
InChI
InChI=1S/C16H15BrN2S/c1-12-7-14(17)9-19-15(8-18-16(12)19)11-20-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKey
OLFKNMHREQHHSQ-UHFFFAOYSA-N
Compound name
3-(benzylsulfanylmethyl)-6-bromo-8-methylimidazo[1,2-a]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

346.01392 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.02120 163.7
[M+Na]+ 369.00314 178.7
[M-H]- 345.00664 172.5
[M+NH4]+ 364.04774 182.8
[M+K]+ 384.97708 165.2
[M+H-H2O]+ 329.01118 163.4
[M+HCOO]- 391.01212 180.4
[M+CH3COO]- 405.02777 178.5
[M+Na-2H]- 366.98859 168.7
[M]+ 346.01337 187.8
[M]- 346.01447 187.8
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

No patent data available for this compound.