CID 85448

Decanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-(trifluoromethyl)-

Structural Information

Molecular Formula

C₁₁HF₂₁O₂

SMILES

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

InChI

InChI=1S/C11HF21O2/c12-2(13,1(33)34)4(15,16)6(19,20)8(23,24)9(25,26)7(21,22)5(17,18)3(14,10(27,28)29)11(30,31)32/h(H,33,34)

InChIKey

FTUYMACVNWCLNM-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-octadecafluoro-9-(trifluoromethyl)decanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7
Patents: 563.9641 Da
Monoisotopic Mass: 6.9
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]+	564.971376	173.3
[M+Na]+	586.953318	177.7
[M-H]-	562.956824	183.6
[M+NH4]+	581.997923	184.0
[M+K]+	602.927258	188.6
[M+H-H2O]+	546.961360	161.1
[M+HCOO]-	608.962301	190.9
[M+CH3COO]-	622.977951	244.0
[M+Na-2H]-	584.938766	174.0
[M]+	563.96355142	171.3
[M]-	563.96464858	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe