CID 2734015

139547-12-9

Structural Information

Molecular Formula

C₆H₇F₃O₂

SMILES

CC1CC(C(=O)O1)C(F)(F)F

InChI

InChI=1S/C6H7F3O2/c1-3-2-4(5(10)11-3)6(7,8)9/h3-4H,2H2,1H3

InChIKey

QYTOOVCITOVYEL-UHFFFAOYSA-N

Compound name

5-methyl-3-(trifluoromethyl)oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 168.03981 Da
Monoisotopic Mass: 1.8
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]+	169.047086	127.3
[M+Na]+	191.029028	136.6
[M-H]-	167.032534	128.0
[M+NH4]+	186.073633	148.6
[M+K]+	207.002968	136.5
[M+H-H2O]+	151.037070	121.0
[M+HCOO]-	213.038011	145.6
[M+CH3COO]-	227.053661	176.4
[M+Na-2H]-	189.014476	131.7
[M]+	168.03926142	123.2
[M]-	168.04035858	123.2

Literature stripe

literature stripe

Patent stripe

patents stripe