CID 222245

2302-28-5

Structural Information

Molecular Formula
C6H8ClN3O2
SMILES
CCN1C(=NC(=C1Cl)[N+](=O)[O-])C
InChI
InChI=1S/C6H8ClN3O2/c1-3-9-4(2)8-6(5(9)7)10(11)12/h3H2,1-2H3
InChIKey
MVICIJDNZUMTFU-UHFFFAOYSA-N
Compound name
5-chloro-1-ethyl-2-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

189.0305 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.037776 136.8
[M+Na]+ 212.019718 147.3
[M-H]- 188.023224 138.5
[M+NH4]+ 207.064323 156.2
[M+K]+ 227.993658 140.7
[M+H-H2O]+ 172.027760 135.7
[M+HCOO]- 234.028701 156.8
[M+CH3COO]- 248.044351 176.4
[M+Na-2H]- 210.005166 142.9
[M]+ 189.02995142 138.7
[M]- 189.03104858 138.7
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