CID 15956031

6-(4-bromophenyl)-5-(tetrahydropyran-4-ylmethyl)-2-(2-thienyl)imidazo[2,1-b][1,3,4]thiadiazole

Structural Information

Molecular Formula
C20H18BrN3OS2
SMILES
C1COCCC1CC2=C(N=C3N2N=C(S3)C4=CC=CS4)C5=CC=C(C=C5)Br
InChI
InChI=1S/C20H18BrN3OS2/c21-15-5-3-14(4-6-15)18-16(12-13-7-9-25-10-8-13)24-20(22-18)27-19(23-24)17-2-1-11-26-17/h1-6,11,13H,7-10,12H2
InChIKey
OIYYYWMMZBULLJ-UHFFFAOYSA-N
Compound name
6-(4-bromophenyl)-5-(oxan-4-ylmethyl)-2-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.00748 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.01476 183.1
[M+Na]+ 481.99670 199.7
[M-H]- 458.00020 198.6
[M+NH4]+ 477.04130 199.7
[M+K]+ 497.97064 189.1
[M+H-H2O]+ 442.00474 186.2
[M+HCOO]- 504.00568 195.4
[M+CH3COO]- 518.02133 197.5
[M+Na-2H]- 479.98215 181.8
[M]+ 459.00693 207.2
[M]- 459.00803 207.2
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.