CID 90198

4-ethyl-1-methyl-2-nitro-1h-imidazole

Structural Information

Molecular Formula
C6H9N3O2
SMILES
CCC1=CN(C(=N1)[N+](=O)[O-])C
InChI
InChI=1S/C6H9N3O2/c1-3-5-4-8(2)6(7-5)9(10)11/h4H,3H2,1-2H3
InChIKey
JHUPSALKEOYJJF-UHFFFAOYSA-N
Compound name
4-ethyl-1-methyl-2-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

155.06947 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.07675 129.6
[M+Na]+ 178.05869 138.9
[M-H]- 154.06219 131.5
[M+NH4]+ 173.10329 149.5
[M+K]+ 194.03263 134.1
[M+H-H2O]+ 138.06673 127.7
[M+HCOO]- 200.06767 154.5
[M+CH3COO]- 214.08332 171.3
[M+Na-2H]- 176.04414 137.1
[M]+ 155.06892 129.5
[M]- 155.07002 129.5
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

No patent data available for this compound.