CID 21274

5-methyl-2-nitro-1h-imidazole

Structural Information

Molecular Formula
C4H5N3O2
SMILES
CC1=CN=C(N1)[N+](=O)[O-]
InChI
InChI=1S/C4H5N3O2/c1-3-2-5-4(6-3)7(8)9/h2H,1H3,(H,5,6)
InChIKey
LIONKSIUQQYOMX-UHFFFAOYSA-N
Compound name
5-methyl-2-nitro-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

104
Patents

127.03818 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.04546 120.6
[M+Na]+ 150.02740 129.4
[M-H]- 126.03090 121.1
[M+NH4]+ 145.07200 140.6
[M+K]+ 166.00134 124.2
[M+H-H2O]+ 110.03544 119.0
[M+HCOO]- 172.03638 144.7
[M+CH3COO]- 186.05203 161.3
[M+Na-2H]- 148.01285 129.4
[M]+ 127.03763 117.6
[M]- 127.03873 117.6
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