CID 14455628

5-bromo-1h-imidazole-2-carbonitrile

Structural Information

Molecular Formula
C4H2BrN3
SMILES
C1=C(NC(=N1)C#N)Br
InChI
InChI=1S/C4H2BrN3/c5-3-2-7-4(1-6)8-3/h2H,(H,7,8)
InChIKey
DXZFZIQXGDJVCL-UHFFFAOYSA-N
Compound name
5-bromo-1H-imidazole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

170.9432 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.950476 120.4
[M+Na]+ 193.932418 134.9
[M-H]- 169.935924 121.5
[M+NH4]+ 188.977023 140.4
[M+K]+ 209.906358 124.2
[M+H-H2O]+ 153.940460 112.8
[M+HCOO]- 215.941401 139.6
[M+CH3COO]- 229.957051 185.5
[M+Na-2H]- 191.917866 128.4
[M]+ 170.94265142 130.7
[M]- 170.94374858 130.7
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

patents stripe