CID 6453568

4-nitro-1h-imidazole, sodium salt

Structural Information

Molecular Formula
C3H5N3O2
SMILES
C1NC=C(N1)[N+](=O)[O-]
InChI
InChI=1S/C3H5N3O2/c7-6(8)3-1-4-2-5-3/h1,4-5H,2H2
InChIKey
GDUFLMSORAQDJW-UHFFFAOYSA-N
Compound name
4-nitro-2,3-dihydro-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

115.03818 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.045456 118.3
[M+Na]+ 138.027398 125.1
[M-H]- 114.030904 116.8
[M+NH4]+ 133.072003 137.5
[M+K]+ 154.001338 119.5
[M+H-H2O]+ 98.035440 116.7
[M+HCOO]- 160.036381 139.8
[M+CH3COO]- 174.052031 154.7
[M+Na-2H]- 136.012846 126.8
[M]+ 115.03763142 111.2
[M]- 115.03872858 111.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe