PubChemLite - 1415929-78-0 (C34H38Br2O2S4)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CC1=C2C(=C(S1)CC(CC)CCCC)C(=O)C3=C(SC(=C3C2=O)C4=CC=C(S4)Br)C5=CC=C(S5)Br

InChI

InChI=1S/C34H38Br2O2S4/c1-5-9-11-19(7-3)17-23-27-28(24(39-23)18-20(8-4)12-10-6-2)32(38)30-29(31(27)37)33(21-13-15-25(35)40-21)42-34(30)22-14-16-26(36)41-22/h13-16,19-20H,5-12,17-18H2,1-4H3

InChIKey

HETICFAGRUKZDA-UHFFFAOYSA-N

Compound name

1,3-bis(5-bromothiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione

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]+	765.01943	193.2
[M+Na]+	787.00137	188.2
[M+NH4]+	782.04597	195.1
[M+K]+	802.97531	192.2
[M-H]-	763.00487	195.5
[M+Na-2H]-	784.98682	193.0
[M]+	764.01160	193.2
[M]-	764.01270	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.01943

193.2

[M+Na]+

787.00137

188.2

[M+NH4]+

782.04597

195.1

[M+K]+

802.97531

192.2

[M-H]-

763.00487

195.5

[M+Na-2H]-

784.98682

193.0

[M]+

764.01160

193.2

[M]-

764.01270

193.2

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

1415929-78-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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