CID 53350331

1-boc-3-(bromomethyl)azetidine

Structural Information

Molecular Formula

C₉H₁₆BrNO₂

SMILES

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

InChI

InChI=1S/C9H16BrNO2/c1-9(2,3)13-8(12)11-5-7(4-10)6-11/h7H,4-6H2,1-3H3

InChIKey

PUKCUGDJEPVLPR-UHFFFAOYSA-N

Compound name

tert-butyl 3-(bromomethyl)azetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 385
Patents: 249.03644 Da
Monoisotopic Mass: 1.9
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]+	250.04372	143.2
[M+Na]+	272.02566	152.4
[M-H]-	248.02916	148.0
[M+NH4]+	267.07026	157.3
[M+K]+	287.99960	146.0
[M+H-H2O]+	232.03370	138.7
[M+HCOO]-	294.03464	159.3
[M+CH3COO]-	308.05029	193.2
[M+Na-2H]-	270.01111	148.8
[M]+	249.03589	170.3
[M]-	249.03699	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe