CID 127524

2-aminomisonidazole

Structural Information

Molecular Formula

C₇H₁₃N₃O₂

SMILES

COCC(CN1C=CN=C1N)O

InChI

InChI=1S/C7H13N3O2/c1-12-5-6(11)4-10-3-2-9-7(10)8/h2-3,6,11H,4-5H2,1H3,(H2,8,9)

InChIKey

VNOUGORWQZQSHE-UHFFFAOYSA-N

Compound name

1-(2-aminoimidazol-1-yl)-3-methoxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 171.10077 Da
Monoisotopic Mass: -0.9
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]+	172.10805	136.3
[M+Na]+	194.08999	143.7
[M-H]-	170.09349	135.7
[M+NH4]+	189.13459	154.6
[M+K]+	210.06393	142.5
[M+H-H2O]+	154.09803	129.1
[M+HCOO]-	216.09897	158.0
[M+CH3COO]-	230.11462	178.4
[M+Na-2H]-	192.07544	140.1
[M]+	171.10022	136.1
[M]-	171.10132	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe