CID 71420998

813-06-9

Structural Information

Molecular Formula

C₇H₅F₇O₂

SMILES

COC(=O)C=CC(C(C(F)(F)F)(F)F)(F)F

InChI

InChI=1S/C7H5F7O2/c1-16-4(15)2-3-5(8,9)6(10,11)7(12,13)14/h2-3H,1H3

InChIKey

RZGXSYUEDNRGNQ-UHFFFAOYSA-N

Compound name

methyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 254.01778 Da
Monoisotopic Mass: 2.8
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]+	255.02506	143.8
[M+Na]+	277.00700	152.8
[M-H]-	253.01050	135.7
[M+NH4]+	272.05160	160.6
[M+K]+	292.98094	150.8
[M+H-H2O]+	237.01504	134.5
[M+HCOO]-	299.01598	155.1
[M+CH3COO]-	313.03163	192.4
[M+Na-2H]-	274.99245	147.6
[M]+	254.01723	135.1
[M]-	254.01833	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe