PubChemLite - 1067426-46-3 (C36H22F8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)C#CC2=C3C(=C(C4=C2C(=C(C(=C4F)F)F)F)C#CC5=C(C=C(C=C5C)C)C)C(=C(C(=C3F)F)F)F)C

InChI

InChI=1S/C36H22F8/c1-15-11-17(3)21(18(4)12-15)7-9-23-25-27(31(39)35(43)33(41)29(25)37)24(10-8-22-19(5)13-16(2)14-20(22)6)28-26(23)30(38)34(42)36(44)32(28)40/h11-14H,1-6H3

InChIKey

YYIVDNHHWCQYCH-UHFFFAOYSA-N

Compound name

1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene

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]+	607.16664	225.9
[M+Na]+	629.14858	242.1
[M-H]-	605.15208	224.7
[M+NH4]+	624.19318	229.4
[M+K]+	645.12252	226.7
[M+H-H2O]+	589.15662	205.3
[M+HCOO]-	651.15756	226.5
[M+CH3COO]-	665.17321	227.8
[M+Na-2H]-	627.13403	214.9
[M]+	606.15881	215.5
[M]-	606.15991	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.16664

225.9

[M+Na]+

629.14858

242.1

[M-H]-

605.15208

224.7

[M+NH4]+

624.19318

229.4

[M+K]+

645.12252

226.7

[M+H-H2O]+

589.15662

205.3

[M+HCOO]-

651.15756

226.5

[M+CH3COO]-

665.17321

227.8

[M+Na-2H]-

627.13403

214.9

[M]+

606.15881

215.5

[M]-

606.15991

215.5

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

1067426-46-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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