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

5
Patents

229.92618 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.933456 126.1
[M+Na]+ 252.915398 143.4
[M-H]- 228.918904 132.9
[M+NH4]+ 247.960003 147.7
[M+K]+ 268.889338 133.2
[M+H-H2O]+ 212.923440 126.1
[M+HCOO]- 274.924381 145.1
[M+CH3COO]- 288.940031 143.4
[M+Na-2H]- 250.900846 132.3
[M]+ 229.92563142 148.8
[M]- 229.92672858 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