94159-76-9 (C21H19F27NO3)

Structural Information

Molecular Formula

SMILES

C[N+](CCO)(CCO)CC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(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)O

InChI

InChI=1S/C21H19F27NO3/c1-49(2-4-50,3-5-51)7-8(52)6-9(22,23)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h8,50-52H,2-7H2,1H3/q+1

InChIKey

HFZRVDZNGWOKSR-UHFFFAOYSA-N

Compound name

bis(2-hydroxyethyl)-methyl-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl]azanium

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]+	847.100676	239.1
[M+Na]+	869.082618	239.2
[M-H]-	845.086124	252.8
[M+NH4]+	864.127223	249.2
[M+K]+	885.056558	254.3
[M+H-H2O]+	829.090660	219.9
[M+HCOO]-	891.091601	251.7
[M+CH3COO]-	905.107251	271.3
[M+Na-2H]-	867.068066	235.9
[M]+	846.09285142	234.2
[M]-	846.09394858	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.100676

239.1

[M+Na]+

869.082618

239.2

[M-H]-

845.086124

252.8

[M+NH4]+

864.127223

249.2

[M+K]+

885.056558

254.3

[M+H-H2O]+

829.090660

219.9

[M+HCOO]-

891.091601

251.7

[M+CH3COO]-

905.107251

271.3

[M+Na-2H]-

867.068066

235.9

[M]+

846.09285142

234.2

[M]-

846.09394858

234.2

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

94159-76-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe