CID 117422

1-(2-iodoethyl)-2-methyl-4-nitroimidazole

Structural Information

Molecular Formula
C6H8IN3O2
SMILES
CC1=NC(=CN1CCI)[N+](=O)[O-]
InChI
InChI=1S/C6H8IN3O2/c1-5-8-6(10(11)12)4-9(5)3-2-7/h4H,2-3H2,1H3
InChIKey
WIQJRGFUJZSBKC-UHFFFAOYSA-N
Compound name
1-(2-iodoethyl)-2-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.96613 Da
Monoisotopic Mass

1.2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.