PubChemLite - Methyl perfluorooctadecanoate (C19H3F35O2)

Structural Information

Molecular Formula

SMILES

COC(=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

InChI

InChI=1S/C19H3F35O2/c1-56-2(55)3(20,21)4(22,23)5(24,25)6(26,27)7(28,29)8(30,31)9(32,33)10(34,35)11(36,37)12(38,39)13(40,41)14(42,43)15(44,45)16(46,47)17(48,49)18(50,51)19(52,53)54/h1H3

InChIKey

YUFOZPVITJRTPY-UHFFFAOYSA-N

Compound name

methyl 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-pentatriacontafluorooctadecanoate

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]+	928.96468	234.0
[M+Na]+	950.94662	235.7
[M-H]-	926.95012	247.7
[M+NH4]+	945.99122	246.9
[M+K]+	966.92056	251.5
[M+H-H2O]+	910.95466	221.6
[M+HCOO]-	972.95560	247.1
[M+CH3COO]-	986.97125	275.2
[M+Na-2H]-	948.93207	237.2
[M]+	927.95685	230.3
[M]-	927.95795	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

928.96468

234.0

[M+Na]+

950.94662

235.7

[M-H]-

926.95012

247.7

[M+NH4]+

945.99122

246.9

[M+K]+

966.92056

251.5

[M+H-H2O]+

910.95466

221.6

[M+HCOO]-

972.95560

247.1

[M+CH3COO]-

986.97125

275.2

[M+Na-2H]-

948.93207

237.2

[M]+

927.95685

230.3

[M]-

927.95795

230.3

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

Methyl perfluorooctadecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe