CID 68708706

Tert-butyl 4-(hydroxymethyl)azepane-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₂₃NO₃

SMILES

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

InChI

InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-7-4-5-10(9-14)6-8-13/h10,14H,4-9H2,1-3H3

InChIKey

CMUYBJHYEACLSY-UHFFFAOYSA-N

Compound name

tert-butyl 4-(hydroxymethyl)azepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 229.1678 Da
Monoisotopic Mass: 1.5
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]+	230.175076	148.8
[M+Na]+	252.157018	151.1
[M-H]-	228.160524	150.0
[M+NH4]+	247.201623	163.8
[M+K]+	268.130958	155.0
[M+H-H2O]+	212.165060	142.9
[M+HCOO]-	274.166001	163.2
[M+CH3COO]-	288.181651	188.5
[M+Na-2H]-	250.142466	151.0
[M]+	229.16725142	143.8
[M]-	229.16834858	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe