CID 52840

73987-06-1

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₂

SMILES

CCC1(COC(OC1)C2=CC=C(C=C2)Cl)N

InChI

InChI=1S/C12H16ClNO2/c1-2-12(14)7-15-11(16-8-12)9-3-5-10(13)6-4-9/h3-6,11H,2,7-8,14H2,1H3

InChIKey

KRENEBVXXOIAOY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.08696 Da
Monoisotopic Mass: 1.8
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]+	242.094236	154.3
[M+Na]+	264.076178	161.6
[M-H]-	240.079684	161.5
[M+NH4]+	259.120783	171.5
[M+K]+	280.050118	159.8
[M+H-H2O]+	224.084220	148.5
[M+HCOO]-	286.085161	169.4
[M+CH3COO]-	300.100811	191.1
[M+Na-2H]-	262.061626	160.5
[M]+	241.08641142	154.1
[M]-	241.08750858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.