CID 3762402

1-(3,4-dihydro-2h-pyran-5-yl)-2,2,2-trifluoroethan-1-one

Structural Information

Molecular Formula

C₇H₇F₃O₂

SMILES

C1CC(=COC1)C(=O)C(F)(F)F

InChI

InChI=1S/C7H7F3O2/c8-7(9,10)6(11)5-2-1-3-12-4-5/h4H,1-3H2

InChIKey

CTFORTFPVUYECO-UHFFFAOYSA-N

Compound name

1-(3,4-dihydro-2H-pyran-5-yl)-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 180.03981 Da
Monoisotopic Mass: 1.7
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]+	181.04709	131.5
[M+Na]+	203.02903	138.4
[M-H]-	179.03253	131.6
[M+NH4]+	198.07363	149.9
[M+K]+	219.00297	138.5
[M+H-H2O]+	163.03707	123.9
[M+HCOO]-	225.03801	147.9
[M+CH3COO]-	239.05366	177.9
[M+Na-2H]-	201.01448	137.6
[M]+	180.03926	125.8
[M]-	180.04036	125.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.