CID 80163

1-(2-bromoethyl)-2-methyl-5-nitroimidazole

Structural Information

Molecular Formula
C6H8BrN3O2
SMILES
CC1=NC=C(N1CCBr)[N+](=O)[O-]
InChI
InChI=1S/C6H8BrN3O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3H2,1H3
InChIKey
HCKPAAMFYJPGMI-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

232.98 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.98728 141.6
[M+Na]+ 255.96922 154.1
[M-H]- 231.97272 146.2
[M+NH4]+ 251.01382 162.0
[M+K]+ 271.94316 140.2
[M+H-H2O]+ 215.97726 144.9
[M+HCOO]- 277.97820 164.1
[M+CH3COO]- 291.99385 182.0
[M+Na-2H]- 253.95467 150.0
[M]+ 232.97945 160.7
[M]- 232.98055 160.7
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