PubChemLite - 1373834-87-7 (C56H90S4Sn2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(CCCCCC)CC1=CC=C(S1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC=C(S5)CC(CCCCCC)CCCCCCCC)[Sn](C)(C)C

InChI

InChI=1S/C50H72S4.6CH3.2Sn/c1-5-9-13-17-19-23-27-39(25-21-15-11-7-3)37-41-29-31-45(53-41)47-43-33-35-52-50(43)48(44-34-36-51-49(44)47)46-32-30-42(54-46)38-40(26-22-16-12-8-4)28-24-20-18-14-10-6-2;;;;;;;;/h29-34,39-40H,5-28,37-38H2,1-4H3;6*1H3;;

InChIKey

FEZGHGWWCCRPPR-UHFFFAOYSA-N

Compound name

[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-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]+	1131.4043	354.4
[M+Na]+	1153.3862	354.0
[M-H]-	1129.3897	359.4
[M+NH4]+	1148.4308	355.2
[M+K]+	1169.3602	343.0
[M+H-H2O]+	1113.3943	349.1
[M+HCOO]-	1175.3952	347.3
[M+CH3COO]-	1189.4109	313.7
[M+Na-2H]-	1151.3717	338.5
[M]+	1130.3965	371.4
[M]-	1130.3975	371.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1131.4043

354.4

[M+Na]+

1153.3862

354.0

[M-H]-

1129.3897

359.4

[M+NH4]+

1148.4308

355.2

[M+K]+

1169.3602

343.0

[M+H-H2O]+

1113.3943

349.1

[M+HCOO]-

1175.3952

347.3

[M+CH3COO]-

1189.4109

313.7

[M+Na-2H]-

1151.3717

338.5

[M]+

1130.3965

371.4

[M]-

1130.3975

371.4

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

1373834-87-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe