CID 23636

3-isopropyl-3-phenylazetidine

Structural Information

Molecular Formula

C₁₂H₁₇N

SMILES

CC(C)C1(CNC1)C2=CC=CC=C2

InChI

InChI=1S/C12H17N/c1-10(2)12(8-13-9-12)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3

InChIKey

JWJFFUAMBFMULY-UHFFFAOYSA-N

Compound name

3-phenyl-3-propan-2-ylazetidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 175.1361 Da
Monoisotopic Mass: 2.7
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]+	176.14338	141.4
[M+Na]+	198.12532	146.5
[M-H]-	174.12882	145.0
[M+NH4]+	193.16992	154.9
[M+K]+	214.09926	146.5
[M+H-H2O]+	158.13336	130.3
[M+HCOO]-	220.13430	159.6
[M+CH3COO]-	234.14995	182.4
[M+Na-2H]-	196.11077	146.9
[M]+	175.13555	146.5
[M]-	175.13665	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe