CID 125424708

Tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate

Structural Information

Molecular Formula

C₁₅H₂₀BrNO₂

SMILES

CC(C)(C)OC(=O)N1CC(C1)CC2=CC(=CC=C2)Br

InChI

InChI=1S/C15H20BrNO2/c1-15(2,3)19-14(18)17-9-12(10-17)7-11-5-4-6-13(16)8-11/h4-6,8,12H,7,9-10H2,1-3H3

InChIKey

JHGYSADJWWUTJH-UHFFFAOYSA-N

Compound name

tert-butyl 3-[(3-bromophenyl)methyl]azetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.06775 Da
Monoisotopic Mass: 3.8
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]+	326.075026	162.3
[M+Na]+	348.056968	170.8
[M-H]-	324.060474	169.6
[M+NH4]+	343.101573	173.4
[M+K]+	364.030908	163.3
[M+H-H2O]+	308.065010	156.5
[M+HCOO]-	370.065951	177.9
[M+CH3COO]-	384.081601	206.4
[M+Na-2H]-	346.042416	166.6
[M]+	325.06720142	189.5
[M]-	325.06829858	189.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.