CID 112814

62144-03-0

Structural Information

Molecular Formula

C₆H₇N₃O₂

SMILES

CC1=CN=C(N1C=C)[N+](=O)[O-]

InChI

InChI=1S/C6H7N3O2/c1-3-8-5(2)4-7-6(8)9(10)11/h3-4H,1H2,2H3

InChIKey

UCRJJHVREFVPPM-UHFFFAOYSA-N

Compound name

1-ethenyl-5-methyl-2-nitroimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 153.05383 Da
Monoisotopic Mass: 1.2
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]+	154.061106	128.6
[M+Na]+	176.043048	138.2
[M-H]-	152.046554	130.5
[M+NH4]+	171.087653	148.4
[M+K]+	192.016988	132.8
[M+H-H2O]+	136.051090	126.8
[M+HCOO]-	198.052031	153.7
[M+CH3COO]-	212.067681	170.3
[M+Na-2H]-	174.028496	136.1
[M]+	153.05328142	127.8
[M]-	153.05437858	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe