CID 2778966

808764-41-2

Structural Information

Molecular Formula

C₈H₉F₃N₂O₂

SMILES

C1CC(CN(C1)C(=O)C(F)(F)F)N=C=O

InChI

InChI=1S/C8H9F3N2O2/c9-8(10,11)7(15)13-3-1-2-6(4-13)12-5-14/h6H,1-4H2

InChIKey

GWKIESDMPBYSIK-UHFFFAOYSA-N

Compound name

2,2,2-trifluoro-1-(3-isocyanatopiperidin-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 222.06161 Da
Monoisotopic Mass: 2.1
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]+	223.06889	143.4
[M+Na]+	245.05083	149.9
[M-H]-	221.05433	142.5
[M+NH4]+	240.09543	160.5
[M+K]+	261.02477	148.5
[M+H-H2O]+	205.05887	134.3
[M+HCOO]-	267.05981	160.4
[M+CH3COO]-	281.07546	189.4
[M+Na-2H]-	243.03628	147.1
[M]+	222.06106	136.5
[M]-	222.06216	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe