CID 87684

Brn 0610470

Structural Information

Molecular Formula
C6H8BrN3O2
SMILES
CC1=NC(=CN1CCBr)[N+](=O)[O-]
InChI
InChI=1S/C6H8BrN3O2/c1-5-8-6(10(11)12)4-9(5)3-2-7/h4H,2-3H2,1H3
InChIKey
CSQXNWZCQFPOFB-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-2-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

232.98 Da
Monoisotopic Mass

0.9
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.