PubChemLite - 2239295-69-1 (C40H56Cl2S4Sn2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CC1=C(C=C(S1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC(=C(S5)CC(CC)CCCC)Cl)[Sn](C)(C)C)Cl

InChI

InChI=1S/C34H38Cl2S4.6CH3.2Sn/c1-5-9-11-21(7-3)17-27-25(35)19-29(39-27)31-23-13-15-38-34(23)32(24-14-16-37-33(24)31)30-20-26(36)28(40-30)18-22(8-4)12-10-6-2;;;;;;;;/h13-14,19-22H,5-12,17-18H2,1-4H3;6*1H3;;

InChIKey

VXLARDDMGOLESE-UHFFFAOYSA-N

Compound name

[4,8-bis[4-chloro-5-(2-ethylhexyl)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]+	975.07588	320.2
[M+Na]+	997.05782	328.0
[M-H]-	973.06132	329.4
[M+NH4]+	992.10242	328.8
[M+K]+	1013.0318	318.4
[M+H-H2O]+	957.06586	318.3
[M+HCOO]-	1019.0668	309.2
[M+CH3COO]-	1033.0825	284.9
[M+Na-2H]-	995.04327	306.7
[M]+	974.06805	336.9
[M]-	974.06915	336.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.07588

320.2

[M+Na]+

997.05782

328.0

[M-H]-

973.06132

329.4

[M+NH4]+

992.10242

328.8

[M+K]+

1013.0318

318.4

[M+H-H2O]+

957.06586

318.3

[M+HCOO]-

1019.0668

309.2

[M+CH3COO]-

1033.0825

284.9

[M+Na-2H]-

995.04327

306.7

[M]+

974.06805

336.9

[M]-

974.06915

336.9

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

2239295-69-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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