CID 22933363

Tert-butyl 4-hydroxyazepane-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₂₁NO₃

SMILES

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

InChI

InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h9,13H,4-8H2,1-3H3

InChIKey

CRFSWDBNKHNGGA-UHFFFAOYSA-N

Compound name

tert-butyl 4-hydroxyazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 402
Patents: 215.15215 Da
Monoisotopic Mass: 1.3
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]+	216.159426	144.3
[M+Na]+	238.141368	147.1
[M-H]-	214.144874	145.7
[M+NH4]+	233.185973	159.9
[M+K]+	254.115308	151.2
[M+H-H2O]+	198.149410	138.7
[M+HCOO]-	260.150351	159.1
[M+CH3COO]-	274.166001	185.7
[M+Na-2H]-	236.126816	147.1
[M]+	215.15160142	139.0
[M]-	215.15269858	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe