PubChemLite - 4,4-bis(2-ethylhexyl)-2,6-bis(trimethylstannyl)-4h-cyclopenta[2,1-b:3,4-b']dithiophene (C31H54S2Sn2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CC1(C2=C(C3=C1C=C(S3)[Sn](C)(C)C)SC(=C2)[Sn](C)(C)C)CC(CC)CCCC

InChI

InChI=1S/C25H36S2.6CH3.2Sn/c1-5-9-11-19(7-3)17-25(18-20(8-4)12-10-6-2)21-13-15-26-23(21)24-22(25)14-16-27-24;;;;;;;;/h13-14,19-20H,5-12,17-18H2,1-4H3;6*1H3;;

InChIKey

ZXOMLXYQGDCJAQ-UHFFFAOYSA-N

Compound name

[7,7-bis(2-ethylhexyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane

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]+	731.17838	275.6
[M+Na]+	753.16032	279.3
[M-H]-	729.16382	278.1
[M+NH4]+	748.20492	291.3
[M+K]+	769.13426	272.2
[M+H-H2O]+	713.16836	270.9
[M+HCOO]-	775.16930	277.9
[M+CH3COO]-	789.18495	257.3
[M+Na-2H]-	751.14577	264.0
[M]+	730.17055	288.7
[M]-	730.17165	288.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.17838

275.6

[M+Na]+

753.16032

279.3

[M-H]-

729.16382

278.1

[M+NH4]+

748.20492

291.3

[M+K]+

769.13426

272.2

[M+H-H2O]+

713.16836

270.9

[M+HCOO]-

775.16930

277.9

[M+CH3COO]-

789.18495

257.3

[M+Na-2H]-

751.14577

264.0

[M]+

730.17055

288.7

[M]-

730.17165

288.7

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

4,4-bis(2-ethylhexyl)-2,6-bis(trimethylstannyl)-4h-cyclopenta[2,1-b:3,4-b']dithiophene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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