CID 82597848

7-(trifluoromethyl)-1,4-oxazepane hydrochloride

Structural Information

Molecular Formula

C₆H₁₀F₃NO

SMILES

C1CNCCOC1C(F)(F)F

InChI

InChI=1S/C6H10F3NO/c7-6(8,9)5-1-2-10-3-4-11-5/h5,10H,1-4H2

InChIKey

HYRNNTIGOSDYSO-UHFFFAOYSA-N

Compound name

7-(trifluoromethyl)-1,4-oxazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 169.07144 Da
Monoisotopic Mass: 1.0
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]+	170.078716	121.1
[M+Na]+	192.060658	125.0
[M-H]-	168.064164	119.3
[M+NH4]+	187.105263	136.7
[M+K]+	208.034598	128.6
[M+H-H2O]+	152.068700	113.3
[M+HCOO]-	214.069641	133.9
[M+CH3COO]-	228.085291	175.6
[M+Na-2H]-	190.046106	127.6
[M]+	169.07089142	109.6
[M]-	169.07198858	109.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe