CID 52839

73987-05-0

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

C1C(COC(O1)C2=CC=C(C=C2)Cl)N

InChI

InChI=1S/C10H12ClNO2/c11-8-3-1-7(2-4-8)10-13-5-9(12)6-14-10/h1-4,9-10H,5-6,12H2

InChIKey

ZYMZZRRMIXHSOA-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-1,3-dioxan-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 213.05565 Da
Monoisotopic Mass: 1.1
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]+	214.06293	146.4
[M+Na]+	236.04487	153.5
[M-H]-	212.04837	153.5
[M+NH4]+	231.08947	162.6
[M+K]+	252.01881	151.9
[M+H-H2O]+	196.05291	140.3
[M+HCOO]-	258.05385	162.1
[M+CH3COO]-	272.06950	159.0
[M+Na-2H]-	234.03032	152.4
[M]+	213.05510	145.1
[M]-	213.05620	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe