CID 12617117

Ethyl 3,3-difluorobutyrate

Structural Information

Molecular Formula

C₆H₁₀F₂O₂

SMILES

CCOC(=O)CC(C)(F)F

InChI

InChI=1S/C6H10F2O2/c1-3-10-5(9)4-6(2,7)8/h3-4H2,1-2H3

InChIKey

JSMRUPPAFDYIRD-UHFFFAOYSA-N

Compound name

ethyl 3,3-difluorobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 152.06488 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]+	153.07216	128.2
[M+Na]+	175.05410	136.1
[M-H]-	151.05760	126.1
[M+NH4]+	170.09870	149.5
[M+K]+	191.02804	136.3
[M+H-H2O]+	135.06214	122.5
[M+HCOO]-	197.06308	148.1
[M+CH3COO]-	211.07873	176.2
[M+Na-2H]-	173.03955	133.6
[M]+	152.06433	128.0
[M]-	152.06543	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe