CID 12008325

6,6-difluoro-1,4-diazepane dihydrochloride

Structural Information

Molecular Formula

C₅H₁₀F₂N₂

SMILES

C1CNCC(CN1)(F)F

InChI

InChI=1S/C5H10F2N2/c6-5(7)3-8-1-2-9-4-5/h8-9H,1-4H2

InChIKey

QETGEMJXBQDLPF-UHFFFAOYSA-N

Compound name

6,6-difluoro-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 136.0812 Da
Monoisotopic Mass: -0.2
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]+	137.08848	119.1
[M+Na]+	159.07042	123.5
[M-H]-	135.07392	115.5
[M+NH4]+	154.11502	136.9
[M+K]+	175.04436	124.7
[M+H-H2O]+	119.07846	110.9
[M+HCOO]-	181.07940	132.5
[M+CH3COO]-	195.09505	168.3
[M+Na-2H]-	157.05587	125.3
[M]+	136.08065	105.9
[M]-	136.08175	105.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe