CID 85309

16156-90-4

Structural Information

Molecular Formula
C6H8IN3O2
SMILES
CC1=NC=C(N1CCI)[N+](=O)[O-]
InChI
InChI=1S/C6H8IN3O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3H2,1H3
InChIKey
ROXLQGHOPINWFU-UHFFFAOYSA-N
Compound name
1-(2-iodoethyl)-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

280.96613 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.97341 145.2
[M+Na]+ 303.95535 147.2
[M-H]- 279.95885 140.2
[M+NH4]+ 298.99995 159.3
[M+K]+ 319.92929 147.9
[M+H-H2O]+ 263.96339 139.2
[M+HCOO]- 325.96433 164.6
[M+CH3COO]- 339.97998 183.2
[M+Na-2H]- 301.94080 140.0
[M]+ 280.96558 142.6
[M]- 280.96668 142.6
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