CID 98432

5-(tert-butyl)hexahydro-2h-azepin-2-one

Structural Information

Molecular Formula

C₁₀H₁₉NO

SMILES

CC(C)(C)C1CCC(=O)NCC1

InChI

InChI=1S/C10H19NO/c1-10(2,3)8-4-5-9(12)11-7-6-8/h8H,4-7H2,1-3H3,(H,11,12)

InChIKey

UUFLMKKCFXJHER-UHFFFAOYSA-N

Compound name

5-tert-butylazepan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 99
Patents: 169.14667 Da
Monoisotopic Mass: 1.9
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]+	170.153946	134.6
[M+Na]+	192.135888	138.0
[M-H]-	168.139394	136.0
[M+NH4]+	187.180493	151.9
[M+K]+	208.109828	140.4
[M+H-H2O]+	152.143930	129.3
[M+HCOO]-	214.144871	150.1
[M+CH3COO]-	228.160521	179.4
[M+Na-2H]-	190.121336	138.8
[M]+	169.14612142	126.9
[M]-	169.14721858	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe