CID 216810

37744-03-9

Structural Information

Molecular Formula

C₁₀H₁₂N₃O₂

SMILES

C1=CC(=CC=C1CC[N+]2=NOC(=C2)N)O

InChI

InChI=1S/C10H11N3O2/c11-10-7-13(12-15-10)6-5-8-1-3-9(14)4-2-8/h1-4,7H,5-6H2,(H2-,11,12,14)/p+1

InChIKey

JNIGMIXQBVJIJU-UHFFFAOYSA-O

Compound name

4-[2-(5-aminooxadiazol-3-ium-3-yl)ethyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 206.09296 Da
Monoisotopic Mass: 1.7
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]+	207.100236	143.6
[M+Na]+	229.082178	152.1
[M-H]-	205.085684	147.5
[M+NH4]+	224.126783	158.9
[M+K]+	245.056118	144.2
[M+H-H2O]+	189.090220	138.3
[M+HCOO]-	251.091161	165.5
[M+CH3COO]-	265.106811	176.5
[M+Na-2H]-	227.067626	152.0
[M]+	206.09241142	142.4
[M]-	206.09350858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe