CID 131137018

Tert-butyl 4-bromoazepane-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₂₀BrNO₂

SMILES

CC(C)(C)OC(=O)N1CCCC(CC1)Br

InChI

InChI=1S/C11H20BrNO2/c1-11(2,3)15-10(14)13-7-4-5-9(12)6-8-13/h9H,4-8H2,1-3H3

InChIKey

XULQEBUTDVXTIP-UHFFFAOYSA-N

Compound name

tert-butyl 4-bromoazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 277.06775 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]+	278.07503	150.6
[M+Na]+	300.05697	157.2
[M-H]-	276.06047	155.7
[M+NH4]+	295.10157	168.1
[M+K]+	316.03091	152.2
[M+H-H2O]+	260.06501	150.4
[M+HCOO]-	322.06595	164.6
[M+CH3COO]-	336.08160	195.5
[M+Na-2H]-	298.04242	154.8
[M]+	277.06720	163.5
[M]-	277.06830	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe