Perfluoro ether hexadecanoic acid (C14HF27O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14HF27O3/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)44-14(39,40)41/h(H,42,43)

InChIKey

KIRIUPWIMBVGOG-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-tetracosafluoro-13-(trifluoromethoxy)tridecanoic acid

Related CIDs

2D Structure

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]+	730.956736	198.0
[M+Na]+	752.938678	200.4
[M-H]-	728.942184	210.9
[M+NH4]+	747.983283	210.5
[M+K]+	768.912618	214.9
[M+H-H2O]+	712.946720	184.5
[M+HCOO]-	774.947661	213.5
[M+CH3COO]-	788.963311	262.6
[M+Na-2H]-	750.924126	199.6
[M]+	729.94891142	196.0
[M]-	729.95000858	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.956736

198.0

[M+Na]+

752.938678

200.4

[M-H]-

728.942184

210.9

[M+NH4]+

747.983283

210.5

[M+K]+

768.912618

214.9

[M+H-H2O]+

712.946720

184.5

[M+HCOO]-

774.947661

213.5

[M+CH3COO]-

788.963311

262.6

[M+Na-2H]-

750.924126

199.6

[M]+

729.94891142

196.0

[M]-

729.95000858

196.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Perfluoro ether hexadecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe