CID 56924440

1166820-07-0

Structural Information

Molecular Formula

C₁₀H₁₈F₂N₂O₂

SMILES

CC(C)(C)OC(=O)N1CCNCC(C1)(F)F

InChI

InChI=1S/C10H18F2N2O2/c1-9(2,3)16-8(15)14-5-4-13-6-10(11,12)7-14/h13H,4-7H2,1-3H3

InChIKey

QELRSCXQUXCUED-UHFFFAOYSA-N

Compound name

tert-butyl 6,6-difluoro-1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 236.13364 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]+	237.14092	143.4
[M+Na]+	259.12286	147.8
[M-H]-	235.12636	141.3
[M+NH4]+	254.16746	158.8
[M+K]+	275.09680	150.5
[M+H-H2O]+	219.13090	135.3
[M+HCOO]-	281.13184	155.1
[M+CH3COO]-	295.14749	188.2
[M+Na-2H]-	257.10831	147.0
[M]+	236.13309	135.0
[M]-	236.13419	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe