CID 115025032

At50854

Structural Information

Molecular Formula

C₉H₁₅F₂NO₂

SMILES

COC(=O)C1(CCC(CC1)(F)F)CN

InChI

InChI=1S/C9H15F2NO2/c1-14-7(13)8(6-12)2-4-9(10,11)5-3-8/h2-6,12H2,1H3

InChIKey

PJZPYWWBOWUGKC-UHFFFAOYSA-N

Compound name

methyl 1-(aminomethyl)-4,4-difluorocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 207.10709 Da
Monoisotopic Mass: 0.8
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]+	208.114366	142.8
[M+Na]+	230.096308	149.2
[M-H]-	206.099814	143.0
[M+NH4]+	225.140913	165.0
[M+K]+	246.070248	148.2
[M+H-H2O]+	190.104350	137.0
[M+HCOO]-	252.105291	160.9
[M+CH3COO]-	266.120941	185.9
[M+Na-2H]-	228.081756	146.6
[M]+	207.10654142	136.9
[M]-	207.10763858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.