PubChemLite - 296269-66-4 (C81H56)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=CC2=CC3=C(C=C2)C4=C(C35C6=C(C=CC(=C6)C=C(C7=CC=CC=C7)C8=CC=CC=C8)C9=C5C=C(C=C9)C=C(C1=CC=CC=C1)C1=CC=CC=C1)C=C(C=C4)C=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI

InChI=1S/C81H56/c1-9-25-61(26-10-1)73(62-27-11-2-12-28-62)49-57-41-45-69-70-46-42-58(50-74(63-29-13-3-14-30-63)64-31-15-4-16-32-64)54-78(70)81(77(69)53-57)79-55-59(51-75(65-33-17-5-18-34-65)66-35-19-6-20-36-66)43-47-71(79)72-48-44-60(56-80(72)81)52-76(67-37-21-7-22-38-67)68-39-23-8-24-40-68/h1-56H

InChIKey

RUJRIUJWINWXIG-UHFFFAOYSA-N

Compound name

2,2',7,7'-tetrakis(2,2-diphenylethenyl)-9,9'-spirobi[fluorene]

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]+	1029.4455	303.9
[M+Na]+	1051.4274	297.4
[M-H]-	1027.4309	320.7
[M+NH4]+	1046.4720	292.2
[M+K]+	1067.4014	287.3
[M+H-H2O]+	1011.4355	280.5
[M+HCOO]-	1073.4364	304.6
[M+CH3COO]-	1087.4521	297.2
[M+Na-2H]-	1049.4129	289.1
[M]+	1028.4377	291.3
[M]-	1028.4387	291.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1029.4455

303.9

[M+Na]+

1051.4274

297.4

[M-H]-

1027.4309

320.7

[M+NH4]+

1046.4720

292.2

[M+K]+

1067.4014

287.3

[M+H-H2O]+

1011.4355

280.5

[M+HCOO]-

1073.4364

304.6

[M+CH3COO]-

1087.4521

297.2

[M+Na-2H]-

1049.4129

289.1

[M]+

1028.4377

291.3

[M]-

1028.4387

291.3

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

296269-66-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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