CID 43810703

5-(trifluoromethyl)-1,4-diazepane

Structural Information

Molecular Formula

C₆H₁₁F₃N₂

SMILES

C1CNCCNC1C(F)(F)F

InChI

InChI=1S/C6H11F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h5,10-11H,1-4H2

InChIKey

FEWVFBNFNPVYAK-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)-1,4-diazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 168.08743 Da
Monoisotopic Mass: 0.7
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]+	169.09471	124.2
[M+Na]+	191.07665	127.9
[M-H]-	167.08015	119.2
[M+NH4]+	186.12125	139.1
[M+K]+	207.05059	129.2
[M+H-H2O]+	151.08469	115.2
[M+HCOO]-	213.08563	134.9
[M+CH3COO]-	227.10128	173.9
[M+Na-2H]-	189.06210	129.2
[M]+	168.08688	109.5
[M]-	168.08798	109.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe