CID 155819990

2470438-90-3

Structural Information

Molecular Formula

C₁₁H₁₄BrN

SMILES

CC1=C(C=CC(=C1)CC2CNC2)Br

InChI

InChI=1S/C11H14BrN/c1-8-4-9(2-3-11(8)12)5-10-6-13-7-10/h2-4,10,13H,5-7H2,1H3

InChIKey

KCHRUPXDXYYMGF-UHFFFAOYSA-N

Compound name

3-[(4-bromo-3-methylphenyl)methyl]azetidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 239.03096 Da
Monoisotopic Mass: 2.8
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]+	240.03824	143.6
[M+Na]+	262.02018	144.0
[M+NH4]+	257.06478	145.7
[M+K]+	277.99412	144.6
[M-H]-	238.02368	143.1
[M+Na-2H]-	260.00563	145.9
[M]+	239.03041	141.4
[M]-	239.03151	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe