PubChemLite - 1252555-61-5 (C70H90S2Sn2)

Structural Information

Molecular Formula

SMILES

CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C=C(S5)[Sn](C)(C)C)C(C6=C4SC(=C6)[Sn](C)(C)C)(C7=CC=C(C=C7)CCCCCC)C8=CC=C(C=C8)CCCCCC)C9=CC=C(C=C9)CCCCCC

InChI

InChI=1S/C64H72S2.6CH3.2Sn/c1-5-9-13-17-21-47-25-33-51(34-26-47)63(52-35-27-48(28-36-52)22-18-14-10-6-2)57-41-43-65-61(57)55-46-60-56(45-59(55)63)62-58(42-44-66-62)64(60,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4;;;;;;;;/h25-42,45-46H,5-24H2,1-4H3;6*1H3;;

InChIKey

CDIPDJJRVQRBAX-UHFFFAOYSA-N

Compound name

trimethyl-[9,9,18,18-tetrakis(4-hexylphenyl)-15-trimethylstannyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]stannane

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]+	1235.4601	373.1
[M+Na]+	1257.4420	372.5
[M-H]-	1233.4455	385.4
[M+NH4]+	1252.4866	372.6
[M+K]+	1273.4160	362.6
[M+H-H2O]+	1217.4501	362.2
[M+HCOO]-	1279.4510	370.9
[M+CH3COO]-	1293.4667	368.1
[M+Na-2H]-	1255.4275	355.0
[M]+	1234.4523	386.7
[M]-	1234.4533	386.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1235.4601

373.1

[M+Na]+

1257.4420

372.5

[M-H]-

1233.4455

385.4

[M+NH4]+

1252.4866

372.6

[M+K]+

1273.4160

362.6

[M+H-H2O]+

1217.4501

362.2

[M+HCOO]-

1279.4510

370.9

[M+CH3COO]-

1293.4667

368.1

[M+Na-2H]-

1255.4275

355.0

[M]+

1234.4523

386.7

[M]-

1234.4533

386.7

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

1252555-61-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe