CID 75481802

6-(bromomethyl)-3-phenyl-5h,6h-[1,2,4]triazolo[3,4-b][1,3]thiazole

Structural Information

Molecular Formula
C11H10BrN3S
SMILES
C1C(SC2=NN=C(N21)C3=CC=CC=C3)CBr
InChI
InChI=1S/C11H10BrN3S/c12-6-9-7-15-10(13-14-11(15)16-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey
ALFGOQIZSNTHCA-UHFFFAOYSA-N
Compound name
6-(bromomethyl)-3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.97787 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.985146 150.6
[M+Na]+ 317.967088 165.4
[M-H]- 293.970594 158.4
[M+NH4]+ 313.011693 171.9
[M+K]+ 333.941028 154.2
[M+H-H2O]+ 277.975130 150.9
[M+HCOO]- 339.976071 166.2
[M+CH3COO]- 353.991721 165.8
[M+Na-2H]- 315.952536 154.0
[M]+ 294.97732142 171.7
[M]- 294.97841858 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.