CID 12695

Hexafluoroacetone

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9

InChIKey

VBZWSGALLODQNC-UHFFFAOYSA-N

Compound name

1,1,1,3,3,3-hexafluoropropan-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 94
References: 20243
Patents: 165.98534 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]+	166.99262	121.0
[M+Na]+	188.97456	130.8
[M-H]-	164.97806	114.4
[M+NH4]+	184.01916	141.4
[M+K]+	204.94850	130.0
[M+H-H2O]+	148.98260	112.8
[M+HCOO]-	210.98354	135.7
[M+CH3COO]-	224.99919	176.7
[M+Na-2H]-	186.96001	126.4
[M]+	165.98479	112.2
[M]-	165.98589	112.2

Literature stripe

literature stripe

Patent stripe

patents stripe