CID 130068074

Tert-butyl 3-(bromomethyl)azepane-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₂₂BrNO₂

SMILES

CC(C)(C)OC(=O)N1CCCCC(C1)CBr

InChI

InChI=1S/C12H22BrNO2/c1-12(2,3)16-11(15)14-7-5-4-6-10(8-13)9-14/h10H,4-9H2,1-3H3

InChIKey

FYOAIAZARVRFPV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.0834 Da
Monoisotopic Mass: 3.0
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]+	292.090676	155.0
[M+Na]+	314.072618	161.2
[M-H]-	290.076124	159.9
[M+NH4]+	309.117223	172.0
[M+K]+	330.046558	156.0
[M+H-H2O]+	274.080660	154.6
[M+HCOO]-	336.081601	168.7
[M+CH3COO]-	350.097251	198.1
[M+Na-2H]-	312.058066	158.7
[M]+	291.08285142	168.2
[M]-	291.08394858	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.