CID 18209

1-methyl-4-nitroimidazole

Structural Information

Molecular Formula
C4H5N3O2
SMILES
CN1C=C(N=C1)[N+](=O)[O-]
InChI
InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3
InChIKey
HSCOLDQJZRZQMV-UHFFFAOYSA-N
Compound name
1-methyl-4-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

599
Patents

127.03818 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.045456 120.4
[M+Na]+ 150.027398 129.6
[M-H]- 126.030904 122.2
[M+NH4]+ 145.072003 141.0
[M+K]+ 166.001338 125.4
[M+H-H2O]+ 110.035440 118.5
[M+HCOO]- 172.036381 146.0
[M+CH3COO]- 186.052031 164.2
[M+Na-2H]- 148.012846 129.6
[M]+ 127.03763142 119.2
[M]- 127.03872858 119.2
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