CID 67697

352-24-9

Structural Information

Molecular Formula

C₆H₈F₂O₃

SMILES

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

InChI

InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3

InChIKey

CBDPWKVOPADMJC-UHFFFAOYSA-N

Compound name

ethyl 4,4-difluoro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1295
Patents: 166.04414 Da
Monoisotopic Mass: 1.1
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]+	167.051416	130.1
[M+Na]+	189.033358	137.4
[M-H]-	165.036864	127.9
[M+NH4]+	184.077963	150.5
[M+K]+	205.007298	137.9
[M+H-H2O]+	149.041400	123.7
[M+HCOO]-	211.042341	150.0
[M+CH3COO]-	225.057991	178.7
[M+Na-2H]-	187.018806	132.4
[M]+	166.04359142	129.9
[M]-	166.04468858	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe