CID 74889140

1368328-57-7

Structural Information

Molecular Formula
C6H5BrN4
SMILES
CC1=NN=C2N1C=C(C=N2)Br
InChI
InChI=1S/C6H5BrN4/c1-4-9-10-6-8-2-5(7)3-11(4)6/h2-3H,1H3
InChIKey
IDUOFFYKXUXWJM-UHFFFAOYSA-N
Compound name
6-bromo-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.96976 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.977036 131.3
[M+Na]+ 234.958978 147.5
[M-H]- 210.962484 134.7
[M+NH4]+ 230.003583 152.0
[M+K]+ 250.932918 136.7
[M+H-H2O]+ 194.967020 130.5
[M+HCOO]- 256.967961 151.7
[M+CH3COO]- 270.983611 147.5
[M+Na-2H]- 232.944426 142.2
[M]+ 211.96921142 152.6
[M]- 211.97030858 152.6
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.