Methyl perfluorohexadecanoate (C17H3F31O2)

Structural Information

Molecular Formula

SMILES

COC(=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

InChI

InChI=1S/C17H3F31O2/c1-50-2(49)3(18,19)4(20,21)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)48/h1H3

InChIKey

HFKIAPZSCAKSNP-UHFFFAOYSA-N

Compound name

methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluorohexadecanoate

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]+	828.971076	218.1
[M+Na]+	850.953018	220.6
[M-H]-	826.956524	231.5
[M+NH4]+	845.997623	231.6
[M+K]+	866.926958	236.2
[M+H-H2O]+	810.961060	205.2
[M+HCOO]-	872.962001	232.9
[M+CH3COO]-	886.977651	271.3
[M+Na-2H]-	848.938466	220.7
[M]+	827.96325142	215.8
[M]-	827.96434858	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

828.971076

218.1

[M+Na]+

850.953018

220.6

[M-H]-

826.956524

231.5

[M+NH4]+

845.997623

231.6

[M+K]+

866.926958

236.2

[M+H-H2O]+

810.961060

205.2

[M+HCOO]-

872.962001

232.9

[M+CH3COO]-

886.977651

271.3

[M+Na-2H]-

848.938466

220.7

[M]+

827.96325142

215.8

[M]-

827.96434858

215.8

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

Methyl perfluorohexadecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe