PubChemLite - 1271439-08-7 (C40H70O2S2Sn2)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CCCC)COC1=C2C=C(SC2=C(C3=C1SC(=C3)[Sn](C)(C)C)OCC(CCCC)CCCCCC)[Sn](C)(C)C

InChI

InChI=1S/C34H52O2S2.6CH3.2Sn/c1-5-9-13-15-19-27(17-11-7-3)25-35-31-29-21-23-38-34(29)32(30-22-24-37-33(30)31)36-26-28(18-12-8-4)20-16-14-10-6-2;;;;;;;;/h21-22,27-28H,5-20,25-26H2,1-4H3;6*1H3;;

InChIKey

SWDLPBRTONKXQI-UHFFFAOYSA-N

Compound name

[4,8-bis(2-butyloctoxy)-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]+	887.29341	319.2
[M+Na]+	909.27535	318.4
[M-H]-	885.27885	319.5
[M+NH4]+	904.31995	324.4
[M+K]+	925.24929	309.9
[M+H-H2O]+	869.28339	310.4
[M+HCOO]-	931.28433	319.0
[M+CH3COO]-	945.29998	286.2
[M+Na-2H]-	907.26080	304.9
[M]+	886.28558	337.5
[M]-	886.28668	337.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.29341

319.2

[M+Na]+

909.27535

318.4

[M-H]-

885.27885

319.5

[M+NH4]+

904.31995

324.4

[M+K]+

925.24929

309.9

[M+H-H2O]+

869.28339

310.4

[M+HCOO]-

931.28433

319.0

[M+CH3COO]-

945.29998

286.2

[M+Na-2H]-

907.26080

304.9

[M]+

886.28558

337.5

[M]-

886.28668

337.5

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

1271439-08-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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