CID 43209410

Tert-butyl 5-(trifluoromethyl)-1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₉F₃N₂O₂

SMILES

CC(C)(C)OC(=O)N1CCC(NCC1)C(F)(F)F

InChI

InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-4-8(11(12,13)14)15-5-7-16/h8,15H,4-7H2,1-3H3

InChIKey

MXYCFUAPIQPQRJ-UHFFFAOYSA-N

Compound name

tert-butyl 5-(trifluoromethyl)-1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 268.13986 Da
Monoisotopic Mass: 2.0
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]+	269.147136	148.8
[M+Na]+	291.129078	152.4
[M-H]-	267.132584	145.3
[M+NH4]+	286.173683	161.1
[M+K]+	307.103018	155.3
[M+H-H2O]+	251.137120	139.7
[M+HCOO]-	313.138061	157.7
[M+CH3COO]-	327.153711	193.9
[M+Na-2H]-	289.114526	151.2
[M]+	268.13931142	138.7
[M]-	268.14040858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe