CID 103819

1-(2,3-dichloropropyl)-2-methyl-5-nitroimidazole

Structural Information

Molecular Formula
C7H9Cl2N3O2
SMILES
CC1=NC=C(N1CC(CCl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H9Cl2N3O2/c1-5-10-3-7(12(13)14)11(5)4-6(9)2-8/h3,6H,2,4H2,1H3
InChIKey
HHZILRSEIZXVTQ-UHFFFAOYSA-N
Compound name
1-(2,3-dichloropropyl)-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.00719 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.01447 148.7
[M+Na]+ 259.99641 157.3
[M-H]- 235.99991 148.9
[M+NH4]+ 255.04101 165.9
[M+K]+ 275.97035 149.8
[M+H-H2O]+ 220.00445 147.5
[M+HCOO]- 282.00539 162.1
[M+CH3COO]- 296.02104 183.7
[M+Na-2H]- 257.98186 152.6
[M]+ 237.00664 150.7
[M]- 237.00774 150.7
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

No patent data available for this compound.