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]+ 246.938066 135.4
[M+Na]+ 268.920008 152.4
[M-H]- 244.923514 138.5
[M+NH4]+ 263.964613 155.6
[M+K]+ 284.893948 139.9
[M+H-H2O]+ 228.928050 134.6
[M+HCOO]- 290.928991 151.2
[M+CH3COO]- 304.944641 151.3
[M+Na-2H]- 266.905456 145.9
[M]+ 245.93024142 158.2
[M]- 245.93133858 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.