CID 686546

5-bromopyrimidine-2-carbonitrile

Structural Information

Molecular Formula
C5H2BrN3
SMILES
C1=C(C=NC(=N1)C#N)Br
InChI
InChI=1S/C5H2BrN3/c6-4-2-8-5(1-7)9-3-4/h2-3H
InChIKey
VPQICCOHFSGBMA-UHFFFAOYSA-N
Compound name
5-bromopyrimidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

661
Patents

182.9432 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.950476 119.5
[M+Na]+ 205.932418 133.8
[M-H]- 181.935924 121.6
[M+NH4]+ 200.977023 138.1
[M+K]+ 221.906358 123.5
[M+H-H2O]+ 165.940460 112.0
[M+HCOO]- 227.941401 139.0
[M+CH3COO]- 241.957051 190.2
[M+Na-2H]- 203.917866 129.8
[M]+ 182.94265142 131.2
[M]- 182.94374858 131.2
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