CID 24208784

1-(trifluoromethyl)cyclopropane-1-carboxylic acid methyl ester

Structural Information

Molecular Formula

C₆H₇F₃O₂

SMILES

COC(=O)C1(CC1)C(F)(F)F

InChI

InChI=1S/C6H7F3O2/c1-11-4(10)5(2-3-5)6(7,8)9/h2-3H2,1H3

InChIKey

PAWUSHZXEZPDBE-UHFFFAOYSA-N

Compound name

methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 103
Patents: 168.03981 Da
Monoisotopic Mass: 1.5
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	126.8
[M+Na]+	191.029028	137.1
[M-H]-	167.032534	128.2
[M+NH4]+	186.073633	144.4
[M+K]+	207.002968	136.3
[M+H-H2O]+	151.037070	120.3
[M+HCOO]-	213.038011	145.7
[M+CH3COO]-	227.053661	179.8
[M+Na-2H]-	189.014476	133.6
[M]+	168.03926142	127.1
[M]-	168.04035858	127.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe