PubChemLite - Perfluorohexadecanoic acid (C16HF31O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16HF31O2/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h(H,48,49)

InChIKey

OJMBMWRMTMHMSZ-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluorohexadecanoic 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]+	814.95548	213.5
[M+Na]+	836.93742	215.5
[M-H]-	812.94092	226.8
[M+NH4]+	831.98202	225.7
[M+K]+	852.91136	231.0
[M+H-H2O]+	796.94546	200.0
[M+HCOO]-	858.94640	227.6
[M+CH3COO]-	872.96205	268.8
[M+Na-2H]-	834.92287	216.1
[M]+	813.94765	210.5
[M]-	813.94875	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

814.95548

213.5

[M+Na]+

836.93742

215.5

[M-H]-

812.94092

226.8

[M+NH4]+

831.98202

225.7

[M+K]+

852.91136

231.0

[M+H-H2O]+

796.94546

200.0

[M+HCOO]-

858.94640

227.6

[M+CH3COO]-

872.96205

268.8

[M+Na-2H]-

834.92287

216.1

[M]+

813.94765

210.5

[M]-

813.94875

210.5

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

Perfluorohexadecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe