CID 129453140

3-[(oxetan-3-yl)methyl]aniline

Structural Information

Molecular Formula

C₁₀H₁₃NO

SMILES

C1C(CO1)CC2=CC(=CC=C2)N

InChI

InChI=1S/C10H13NO/c11-10-3-1-2-8(5-10)4-9-6-12-7-9/h1-3,5,9H,4,6-7,11H2

InChIKey

UVLINPIHWCBOPW-UHFFFAOYSA-N

Compound name

3-(oxetan-3-ylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 163.09972 Da
Monoisotopic Mass: 1.4
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]+	164.106996	130.5
[M+Na]+	186.088938	136.0
[M-H]-	162.092444	137.2
[M+NH4]+	181.133543	142.9
[M+K]+	202.062878	138.2
[M+H-H2O]+	146.096980	118.9
[M+HCOO]-	208.097921	152.7
[M+CH3COO]-	222.113571	183.1
[M+Na-2H]-	184.074386	137.5
[M]+	163.09917142	137.2
[M]-	163.10026858	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe