CID 84726709

Tert-butyl 6-fluoro-6-methyl-1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₂₁FN₂O₂

SMILES

CC1(CNCCN(C1)C(=O)OC(C)(C)C)F

InChI

InChI=1S/C11H21FN2O2/c1-10(2,3)16-9(15)14-6-5-13-7-11(4,12)8-14/h13H,5-8H2,1-4H3

InChIKey

INRMUIJBJHNDML-UHFFFAOYSA-N

Compound name

tert-butyl 6-fluoro-6-methyl-1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 232.1587 Da
Monoisotopic Mass: 1.1
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]+	233.165976	146.6
[M+Na]+	255.147918	150.6
[M-H]-	231.151424	145.7
[M+NH4]+	250.192523	162.2
[M+K]+	271.121858	153.4
[M+H-H2O]+	215.155960	139.3
[M+HCOO]-	277.156901	158.9
[M+CH3COO]-	291.172551	188.4
[M+Na-2H]-	253.133366	150.1
[M]+	232.15815142	139.6
[M]-	232.15924858	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.