CID 3006671

1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile

Structural Information

Molecular Formula
C8H7BrN4O
SMILES
C1=NC(=C(N1COCCBr)C#N)C#N
InChI
InChI=1S/C8H7BrN4O/c9-1-2-14-6-13-5-12-7(3-10)8(13)4-11/h5H,1-2,6H2
InChIKey
WQRLQJFPHVYCJS-UHFFFAOYSA-N
Compound name
1-(2-bromoethoxymethyl)imidazole-4,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.98032 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.98760 142.1
[M+Na]+ 276.96954 154.4
[M-H]- 252.97304 143.1
[M+NH4]+ 272.01414 154.8
[M+K]+ 292.94348 145.8
[M+H-H2O]+ 236.97758 129.4
[M+HCOO]- 298.97852 156.2
[M+CH3COO]- 312.99417 219.6
[M+Na-2H]- 274.95499 145.7
[M]+ 253.97977 147.9
[M]- 253.98087 147.9
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

No patent data available for this compound.