CID 52916862

Tert-butyl 3,3-difluoropropanoate

Structural Information

Molecular Formula

C₇H₁₂F₂O₂

SMILES

CC(C)(C)OC(=O)CC(F)F

InChI

InChI=1S/C7H12F2O2/c1-7(2,3)11-6(10)4-5(8)9/h5H,4H2,1-3H3

InChIKey

XNMGXZGCOLXHOG-UHFFFAOYSA-N

Compound name

tert-butyl 3,3-difluoropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.08054 Da
Monoisotopic Mass: 1.9
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]+	167.08782	132.8
[M+Na]+	189.06976	140.2
[M-H]-	165.07326	130.7
[M+NH4]+	184.11436	153.6
[M+K]+	205.04370	140.5
[M+H-H2O]+	149.07780	127.1
[M+HCOO]-	211.07874	151.4
[M+CH3COO]-	225.09439	179.4
[M+Na-2H]-	187.05521	136.5
[M]+	166.07999	132.3
[M]-	166.08109	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.