Perfluorooctadecanoic acid (C18HF35O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18HF35O2/c19-2(20,1(54)55)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h(H,54,55)

InChIKey

ZTSDOGSKTICNPQ-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecanoic 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]+	914.949076	229.9
[M+Na]+	936.931018	231.2
[M-H]-	912.934524	243.4
[M+NH4]+	931.975623	241.7
[M+K]+	952.904958	246.9
[M+H-H2O]+	896.939060	217.0
[M+HCOO]-	958.940001	242.4
[M+CH3COO]-	972.955651	273.2
[M+Na-2H]-	934.916466	233.1
[M]+	913.94125142	225.7
[M]-	913.94234858	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

914.949076

229.9

[M+Na]+

936.931018

231.2

[M-H]-

912.934524

243.4

[M+NH4]+

931.975623

241.7

[M+K]+

952.904958

246.9

[M+H-H2O]+

896.939060

217.0

[M+HCOO]-

958.940001

242.4

[M+CH3COO]-

972.955651

273.2

[M+Na-2H]-

934.916466

233.1

[M]+

913.94125142

225.7

[M]-

913.94234858

225.7

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

Perfluorooctadecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe