CID 71742948

1394129-94-2

Structural Information

Molecular Formula

C₇H₁₀F₂O₂

SMILES

COC(=O)C1CCC(C1)(F)F

InChI

InChI=1S/C7H10F2O2/c1-11-6(10)5-2-3-7(8,9)4-5/h5H,2-4H2,1H3

InChIKey

ADUIVPFOAZXVOE-UHFFFAOYSA-N

Compound name

methyl 3,3-difluorocyclopentane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 164.06488 Da
Monoisotopic Mass: 1.6
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]+	165.072156	130.1
[M+Na]+	187.054098	138.2
[M-H]-	163.057604	131.2
[M+NH4]+	182.098703	154.5
[M+K]+	203.028038	137.6
[M+H-H2O]+	147.062140	124.6
[M+HCOO]-	209.063081	150.7
[M+CH3COO]-	223.078731	175.6
[M+Na-2H]-	185.039546	133.4
[M]+	164.06433142	126.9
[M]-	164.06542858	126.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe