CID 131492714

2-methyl-7-(trifluoromethyl)-1,4-oxazepane

Structural Information

Molecular Formula

C₇H₁₂F₃NO

SMILES

CC1CNCCC(O1)C(F)(F)F

InChI

InChI=1S/C7H12F3NO/c1-5-4-11-3-2-6(12-5)7(8,9)10/h5-6,11H,2-4H2,1H3

InChIKey

OPZMNTLJZPVLJS-UHFFFAOYSA-N

Compound name

2-methyl-7-(trifluoromethyl)-1,4-oxazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 183.0871 Da
Monoisotopic Mass: 1.4
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]+	184.094376	125.4
[M+Na]+	206.076318	129.8
[M-H]-	182.079824	123.8
[M+NH4]+	201.120923	140.7
[M+K]+	222.050258	133.2
[M+H-H2O]+	166.084360	117.6
[M+HCOO]-	228.085301	137.8
[M+CH3COO]-	242.100951	179.5
[M+Na-2H]-	204.061766	130.7
[M]+	183.08655142	114.5
[M]-	183.08764858	114.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.