CID 53415291

Tert-butyl 3-bromoazetidine-1-carboxylate

Structural Information

Molecular Formula

C₈H₁₄BrNO₂

SMILES

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

InChI

InChI=1S/C8H14BrNO2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5H2,1-3H3

InChIKey

RUTPPPNQDPSSBM-UHFFFAOYSA-N

Compound name

tert-butyl 3-bromoazetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 520
Patents: 235.02078 Da
Monoisotopic Mass: 1.7
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]+	236.02806	138.5
[M+Na]+	258.01000	148.1
[M-H]-	234.01350	143.5
[M+NH4]+	253.05460	153.1
[M+K]+	273.98394	141.9
[M+H-H2O]+	218.01804	134.2
[M+HCOO]-	280.01898	154.9
[M+CH3COO]-	294.03463	190.5
[M+Na-2H]-	255.99545	144.7
[M]+	235.02023	165.3
[M]-	235.02133	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe