CID 75431674

1803582-22-0

Structural Information

Molecular Formula

C₁₂H₁₈N₂

SMILES

CC1(CN(C1)CC2=CC=CC=C2)CN

InChI

InChI=1S/C12H18N2/c1-12(8-13)9-14(10-12)7-11-5-3-2-4-6-11/h2-6H,7-10,13H2,1H3

InChIKey

KZCXGXKNZKWESZ-UHFFFAOYSA-N

Compound name

(1-benzyl-3-methylazetidin-3-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 190.147 Da
Monoisotopic Mass: 1.2
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]+	191.154276	144.7
[M+Na]+	213.136218	150.4
[M-H]-	189.139724	149.3
[M+NH4]+	208.180823	158.0
[M+K]+	229.110158	150.4
[M+H-H2O]+	173.144260	132.8
[M+HCOO]-	235.145201	165.6
[M+CH3COO]-	249.160851	189.2
[M+Na-2H]-	211.121666	150.4
[M]+	190.14645142	150.9
[M]-	190.14754858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe