CID 79398945

1-(4-bromo-1,3-thiazol-2-yl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C5H3BrN4S
SMILES
C1=C(N=C(S1)N2C=NC=N2)Br
InChI
InChI=1S/C5H3BrN4S/c6-4-1-11-5(9-4)10-3-7-2-8-10/h1-3H
InChIKey
ZOXHVYGHAYEQLN-UHFFFAOYSA-N
Compound name
4-bromo-2-(1,2,4-triazol-1-yl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

229.92618 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.93346 126.1
[M+Na]+ 252.91540 143.4
[M-H]- 228.91890 132.9
[M+NH4]+ 247.96000 147.7
[M+K]+ 268.88934 133.2
[M+H-H2O]+ 212.92344 126.1
[M+HCOO]- 274.92438 145.1
[M+CH3COO]- 288.94003 143.4
[M+Na-2H]- 250.90085 132.3
[M]+ 229.92563 148.8
[M]- 229.92673 148.8
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

patents stripe