CID 53230231

Tert-butyl 6-(aminomethyl)-1,4-oxazepane-4-carboxylate

Structural Information

Molecular Formula

C₁₁H₂₂N₂O₃

SMILES

CC(C)(C)OC(=O)N1CCOCC(C1)CN

InChI

InChI=1S/C11H22N2O3/c1-11(2,3)16-10(14)13-4-5-15-8-9(6-12)7-13/h9H,4-8,12H2,1-3H3

InChIKey

CRSZXGHDSAVXGB-UHFFFAOYSA-N

Compound name

tert-butyl 6-(aminomethyl)-1,4-oxazepane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 230.16304 Da
Monoisotopic Mass: 0.1
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]+	231.170316	149.1
[M+Na]+	253.152258	151.5
[M-H]-	229.155764	151.9
[M+NH4]+	248.196863	162.9
[M+K]+	269.126198	157.0
[M+H-H2O]+	213.160300	142.2
[M+HCOO]-	275.161241	164.7
[M+CH3COO]-	289.176891	192.2
[M+Na-2H]-	251.137706	152.4
[M]+	230.16249142	144.4
[M]-	230.16358858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe