151707-03-8 (C24H8F26O)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC2=CC=C(C=C2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C24H8F26O/c25-13(26,15(29,30)17(33,34)19(37,38)21(41,42)23(45,46)47)9-1-5-11(6-2-9)51-12-7-3-10(4-8-12)14(27,28)16(31,32)18(35,36)20(39,40)22(43,44)24(48,49)50/h1-8H

InChIKey

CLBGZIRSQYPYBK-UHFFFAOYSA-N

Compound name

1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene

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]+	807.023276	201.8
[M+Na]+	829.005218	207.5
[M-H]-	805.008724	211.4
[M+NH4]+	824.049823	213.8
[M+K]+	844.979158	218.8
[M+H-H2O]+	789.013260	190.6
[M+HCOO]-	851.014201	224.8
[M+CH3COO]-	865.029851	275.1
[M+Na-2H]-	826.990666	202.9
[M]+	806.01545142	199.9
[M]-	806.01654858	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.023276

201.8

[M+Na]+

829.005218

207.5

[M-H]-

805.008724

211.4

[M+NH4]+

824.049823

213.8

[M+K]+

844.979158

218.8

[M+H-H2O]+

789.013260

190.6

[M+HCOO]-

851.014201

224.8

[M+CH3COO]-

865.029851

275.1

[M+Na-2H]-

826.990666

202.9

[M]+

806.01545142

199.9

[M]-

806.01654858

199.9

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

151707-03-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe