CID 6445734

40361-82-8

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₂

SMILES

CN1C(=CN=C1[N+](=O)[O-])/C=C/C2=CC=CC=C2

InChI

InChI=1S/C12H11N3O2/c1-14-11(9-13-12(14)15(16)17)8-7-10-5-3-2-4-6-10/h2-9H,1H3/b8-7+

InChIKey

WUKJZHIPZPZBLS-BQYQJAHWSA-N

Compound name

1-methyl-2-nitro-5-[(E)-2-phenylethenyl]imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 229.08513 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	230.09241	150.2
[M+Na]+	252.07435	158.2
[M-H]-	228.07785	154.9
[M+NH4]+	247.11895	166.5
[M+K]+	268.04829	150.4
[M+H-H2O]+	212.08239	146.4
[M+HCOO]-	274.08333	174.7
[M+CH3COO]-	288.09898	183.4
[M+Na-2H]-	250.05980	156.8
[M]+	229.08458	148.9
[M]-	229.08568	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe