CID 87400489

2-bromo-4-ethynylpyrimidine

Structural Information

Molecular Formula
C6H3BrN2
SMILES
C#CC1=NC(=NC=C1)Br
InChI
InChI=1S/C6H3BrN2/c1-2-5-3-4-8-6(7)9-5/h1,3-4H
InChIKey
SWPJZCPKHBXQHW-UHFFFAOYSA-N
Compound name
2-bromo-4-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]+ 182.95525 120.7
[M+Na]+ 204.93719 135.3
[M-H]- 180.94069 121.8
[M+NH4]+ 199.98179 139.3
[M+K]+ 220.91113 124.1
[M+H-H2O]+ 164.94523 114.0
[M+HCOO]- 226.94617 138.0
[M+CH3COO]- 240.96182 186.5
[M+Na-2H]- 202.92264 130.0
[M]+ 181.94742 131.9
[M]- 181.94852 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.