PubChemLite - 5-(perfluorooctyl)-1,3-bis(bis(trifluoromethyl)hydroxymethyl)benzene (C20H5F29O2)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C=C1C(C(F)(F)F)(C(F)(F)F)O)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)C(C(F)(F)F)(C(F)(F)F)O

InChI

InChI=1S/C20H5F29O2/c21-9(22,10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)20(47,48)49)6-2-4(7(50,16(35,36)37)17(38,39)40)1-5(3-6)8(51,18(41,42)43)19(44,45)46/h1-3,50-51H

InChIKey

DSFNQPNFWJQALF-UHFFFAOYSA-N

Compound name

1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol

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]+	828.98995	208.7
[M+Na]+	850.97189	210.9
[M-H]-	826.97539	220.5
[M+NH4]+	846.01649	219.0
[M+K]+	866.94583	225.0
[M+H-H2O]+	810.97993	194.6
[M+HCOO]-	872.98087	226.1
[M+CH3COO]-	886.99652	270.3
[M+Na-2H]-	848.95734	209.8
[M]+	827.98212	205.4
[M]-	827.98322	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

828.98995

208.7

[M+Na]+

850.97189

210.9

[M-H]-

826.97539

220.5

[M+NH4]+

846.01649

219.0

[M+K]+

866.94583

225.0

[M+H-H2O]+

810.97993

194.6

[M+HCOO]-

872.98087

226.1

[M+CH3COO]-

886.99652

270.3

[M+Na-2H]-

848.95734

209.8

[M]+

827.98212

205.4

[M]-

827.98322

205.4

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

5-(perfluorooctyl)-1,3-bis(bis(trifluoromethyl)hydroxymethyl)benzene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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