CID 57005158

4-(1,4-dioxan-2-yl)aniline hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

C1COC(CO1)C2=CC=C(C=C2)N

InChI

InChI=1S/C10H13NO2/c11-9-3-1-8(2-4-9)10-7-12-5-6-13-10/h1-4,10H,5-7,11H2

InChIKey

VKPMFLSCUUTSDR-UHFFFAOYSA-N

Compound name

4-(1,4-dioxan-2-yl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 179.09464 Da
Monoisotopic Mass: 0.6
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]+	180.101916	138.3
[M+Na]+	202.083858	143.9
[M-H]-	178.087364	145.4
[M+NH4]+	197.128463	154.8
[M+K]+	218.057798	144.1
[M+H-H2O]+	162.091900	131.4
[M+HCOO]-	224.092841	158.8
[M+CH3COO]-	238.108491	180.5
[M+Na-2H]-	200.069306	145.8
[M]+	179.09409142	134.6
[M]-	179.09518858	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe