Methyl perfluoropentadecanoate (C16H3F29O2)

Structural Information

Molecular Formula

SMILES

COC(=O)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

InChI

InChI=1S/C16H3F29O2/c1-47-2(46)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)14(39,40)15(41,42)16(43,44)45/h1H3

InChIKey

QHUMNQRKSPEXJP-UHFFFAOYSA-N

Compound name

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

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]+	778.974276	210.3
[M+Na]+	800.956218	213.1
[M-H]-	776.959724	223.4
[M+NH4]+	796.000823	223.8
[M+K]+	816.930158	228.4
[M+H-H2O]+	760.964260	197.3
[M+HCOO]-	822.965201	225.8
[M+CH3COO]-	836.980851	268.2
[M+Na-2H]-	798.941666	212.5
[M]+	777.96645142	208.4
[M]-	777.96754858	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.974276

210.3

[M+Na]+

800.956218

213.1

[M-H]-

776.959724

223.4

[M+NH4]+

796.000823

223.8

[M+K]+

816.930158

228.4

[M+H-H2O]+

760.964260

197.3

[M+HCOO]-

822.965201

225.8

[M+CH3COO]-

836.980851

268.2

[M+Na-2H]-

798.941666

212.5

[M]+

777.96645142

208.4

[M]-

777.96754858

208.4

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

Methyl perfluoropentadecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe