CID 85649173

3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal

Structural Information

Molecular Formula

C₈H₂F₁₂O

SMILES

C(=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F)C=O

InChI

InChI=1S/C8H2F12O/c9-3(1-2-21)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)20/h1-2H

InChIKey

IRFCYNBOXLFPAS-UHFFFAOYSA-N

Compound name

3,4,4,5,5,6,6,7,7,8,8,8-dodecafluorooct-2-enal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 341.9914 Da
Monoisotopic Mass: 3.6
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]+	342.998676	159.9
[M+Na]+	364.980618	169.3
[M-H]-	340.984124	146.6
[M+NH4]+	360.025223	172.3
[M+K]+	380.954558	165.8
[M+H-H2O]+	324.988660	147.2
[M+HCOO]-	386.989601	162.3
[M+CH3COO]-	401.005251	210.1
[M+Na-2H]-	362.966066	162.1
[M]+	341.99085142	141.5
[M]-	341.99194858	141.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.