CID 18210

1-methyl-5-nitroimidazole

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

126
Patents

127.03818 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.04546 120.3
[M+Na]+ 150.02740 132.7
[M+NH4]+ 145.07200 128.1
[M+K]+ 166.00134 132.3
[M-H]- 126.03090 121.7
[M+Na-2H]- 148.01285 126.1
[M]+ 127.03763 122.1
[M]- 127.03873 122.1
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