CID 11230120

400859-08-7

Structural Information

Molecular Formula
C8H5BrN4
SMILES
C1=CN=C(N=C1)C2=NC=C(C=N2)Br
InChI
InChI=1S/C8H5BrN4/c9-6-4-12-8(13-5-6)7-10-2-1-3-11-7/h1-5H
InChIKey
OPCDTJMNGGGEHK-UHFFFAOYSA-N
Compound name
5-bromo-2-pyrimidin-2-ylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

235.96976 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.97704 136.7
[M+Na]+ 258.95898 149.9
[M-H]- 234.96248 141.2
[M+NH4]+ 254.00358 152.9
[M+K]+ 274.93292 138.3
[M+H-H2O]+ 218.96702 134.7
[M+HCOO]- 280.96796 155.6
[M+CH3COO]- 294.98361 151.3
[M+Na-2H]- 256.94443 148.8
[M]+ 235.96921 155.0
[M]- 235.97031 155.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe