CID 204323

16156-93-7

Structural Information

Molecular Formula
C8H12ClN3O3
SMILES
CC1=NC=C(N1CCOCCCl)[N+](=O)[O-]
InChI
InChI=1S/C8H12ClN3O3/c1-7-10-6-8(12(13)14)11(7)3-5-15-4-2-9/h6H,2-5H2,1H3
InChIKey
YNVBDRPGHSFRGV-UHFFFAOYSA-N
Compound name
1-[2-(2-chloroethoxy)ethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.05672 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.06400 149.5
[M+Na]+ 256.04594 157.9
[M-H]- 232.04944 150.4
[M+NH4]+ 251.09054 166.7
[M+K]+ 272.01988 151.4
[M+H-H2O]+ 216.05398 147.4
[M+HCOO]- 278.05492 169.0
[M+CH3COO]- 292.07057 183.3
[M+Na-2H]- 254.03139 155.3
[M]+ 233.05617 153.0
[M]- 233.05727 153.0
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.