CID 511745

Chembl95436

Structural Information

Molecular Formula
C16H14Br2N2S
SMILES
CC1=C(C2=NC=C(N2C=C1Br)CSCC3=CC=CC=C3)Br
InChI
InChI=1S/C16H14Br2N2S/c1-11-14(17)8-20-13(7-19-16(20)15(11)18)10-21-9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
InChIKey
XQDIDNSHYIYKDA-UHFFFAOYSA-N
Compound name
3-(benzylsulfanylmethyl)-6,8-dibromo-7-methylimidazo[1,2-a]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.92444 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.93172 156.0
[M+Na]+ 446.91366 170.0
[M-H]- 422.91716 165.2
[M+NH4]+ 441.95826 173.1
[M+K]+ 462.88760 153.7
[M+H-H2O]+ 406.92170 164.9
[M+HCOO]- 468.92264 168.6
[M+CH3COO]- 482.93829 170.3
[M+Na-2H]- 444.89911 161.5
[M]+ 423.92389 194.9
[M]- 423.92499 194.9
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.