CID 131420529

6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

Structural Information

Molecular Formula
C6H4BrClN4
SMILES
C1=C(C=NC2=NC(=NN21)CCl)Br
InChI
InChI=1S/C6H4BrClN4/c7-4-2-9-6-10-5(1-8)11-12(6)3-4/h2-3H,1H2
InChIKey
YFYRIUGUAOWWDU-UHFFFAOYSA-N
Compound name
6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.93079 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.93807 135.4
[M+Na]+ 268.92001 152.4
[M-H]- 244.92351 138.5
[M+NH4]+ 263.96461 155.6
[M+K]+ 284.89395 139.9
[M+H-H2O]+ 228.92805 134.6
[M+HCOO]- 290.92899 151.2
[M+CH3COO]- 304.94464 151.3
[M+Na-2H]- 266.90546 145.9
[M]+ 245.93024 158.2
[M]- 245.93134 158.2
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.