PubChemLite - 6,13-bis(triisopropylsilylethynyl)pentacene (C44H54Si2)

Structural Information

Molecular Formula

SMILES

CC(C)[Si](C#CC1=C2C=C3C=CC=CC3=CC2=C(C4=CC5=CC=CC=C5C=C41)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C

InChI

InChI=1S/C44H54Si2/c1-29(2)45(30(3)4,31(5)6)23-21-39-41-25-35-17-13-15-19-37(35)27-43(41)40(22-24-46(32(7)8,33(9)10)34(11)12)44-28-38-20-16-14-18-36(38)26-42(39)44/h13-20,25-34H,1-12H3

InChIKey

FMZQNTNMBORAJM-UHFFFAOYSA-N

Compound name

tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane

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]+	639.38368	268.2
[M+Na]+	661.36562	276.0
[M-H]-	637.36912	268.3
[M+NH4]+	656.41022	271.3
[M+K]+	677.33956	259.6
[M+H-H2O]+	621.37366	251.5
[M+HCOO]-	683.37460	264.1
[M+CH3COO]-	697.39025	267.4
[M+Na-2H]-	659.35107	258.2
[M]+	638.37585	261.1
[M]-	638.37695	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.38368

268.2

[M+Na]+

661.36562

276.0

[M-H]-

637.36912

268.3

[M+NH4]+

656.41022

271.3

[M+K]+

677.33956

259.6

[M+H-H2O]+

621.37366

251.5

[M+HCOO]-

683.37460

264.1

[M+CH3COO]-

697.39025

267.4

[M+Na-2H]-

659.35107

258.2

[M]+

638.37585

261.1

[M]-

638.37695

261.1

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

6,13-bis(triisopropylsilylethynyl)pentacene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe