CID 10197931

6988-69-8

Structural Information

Molecular Formula

C₆H₁₅N₃O₃

SMILES

C1(C(C(C(C(C1O)N)O)N)O)N

InChI

InChI=1S/C6H15N3O3/c7-1-4(10)2(8)6(12)3(9)5(1)11/h1-6,10-12H,7-9H2

InChIKey

OKPBGFSFTUQDJP-UHFFFAOYSA-N

Compound name

2,4,6-triaminocyclohexane-1,3,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 44
Patents: 177.11134 Da
Monoisotopic Mass: -4.5
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]+	178.11862	138.0
[M+Na]+	200.10056	144.3
[M-H]-	176.10406	136.8
[M+NH4]+	195.14516	155.1
[M+K]+	216.07450	141.8
[M+H-H2O]+	160.10860	133.0
[M+HCOO]-	222.10954	156.1
[M+CH3COO]-	236.12519	183.0
[M+Na-2H]-	198.08601	137.3
[M]+	177.11079	128.0
[M]-	177.11189	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe