CID 71743803

2-bromo-5-ethynylpyrimidine

Structural Information

Molecular Formula
C6H3BrN2
SMILES
C#CC1=CN=C(N=C1)Br
InChI
InChI=1S/C6H3BrN2/c1-2-5-3-8-6(7)9-4-5/h1,3-4H
InChIKey
PDYDYVSGJWJTSU-UHFFFAOYSA-N
Compound name
2-bromo-5-ethynylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.94797 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.955246 120.7
[M+Na]+ 204.937188 135.3
[M-H]- 180.940694 121.8
[M+NH4]+ 199.981793 139.3
[M+K]+ 220.911128 124.1
[M+H-H2O]+ 164.945230 114.0
[M+HCOO]- 226.946171 138.0
[M+CH3COO]- 240.961821 186.5
[M+Na-2H]- 202.922636 130.0
[M]+ 181.94742142 131.9
[M]- 181.94851858 131.9
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.