CID 83210

13182-81-5

Structural Information

Molecular Formula
C6H8ClN3O2
SMILES
CC1=NC=C(N1CCCl)[N+](=O)[O-]
InChI
InChI=1S/C6H8ClN3O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3H2,1H3
InChIKey
FSFWMJBQLWFXSM-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

64
Patents

189.0305 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.037776 137.2
[M+Na]+ 212.019718 146.8
[M-H]- 188.023224 138.5
[M+NH4]+ 207.064323 156.3
[M+K]+ 227.993658 140.2
[M+H-H2O]+ 172.027760 135.7
[M+HCOO]- 234.028701 157.3
[M+CH3COO]- 248.044351 175.3
[M+Na-2H]- 210.005166 143.9
[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