CID 5279051

Chembl188521

Structural Information

Molecular Formula
C13H15N3O3
SMILES
CC1=NC=C(N1CCOCC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H15N3O3/c1-11-14-9-13(16(17)18)15(11)7-8-19-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKey
GNYLCTXUMRGGDT-UHFFFAOYSA-N
Compound name
2-methyl-5-nitro-1-(2-phenylmethoxyethyl)imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

261.11133 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.11861 158.6
[M+Na]+ 284.10055 165.5
[M-H]- 260.10405 163.0
[M+NH4]+ 279.14515 173.4
[M+K]+ 300.07449 158.6
[M+H-H2O]+ 244.10859 154.2
[M+HCOO]- 306.10953 182.7
[M+CH3COO]- 320.12518 190.1
[M+Na-2H]- 282.08600 164.8
[M]+ 261.11078 159.7
[M]- 261.11188 159.7
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.