CID 57732267

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

Structural Information

Molecular Formula

C₁₁H₂₁NO₄

SMILES

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

InChI

InChI=1S/C11H21NO4/c1-11(2,3)16-10(14)12-4-5-15-8-9(6-12)7-13/h9,13H,4-8H2,1-3H3

InChIKey

SLJSFXUOECCLPA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 231.14706 Da
Monoisotopic Mass: 0.3
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]+	232.154336	146.7
[M+Na]+	254.136278	149.4
[M-H]-	230.139784	148.6
[M+NH4]+	249.180883	160.3
[M+K]+	270.110218	154.8
[M+H-H2O]+	214.144320	140.6
[M+HCOO]-	276.145261	160.8
[M+CH3COO]-	290.160911	187.7
[M+Na-2H]-	252.121726	150.5
[M]+	231.14651142	143.3
[M]-	231.14760858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe