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]+	765.019426	214.0
[M+Na]+	787.001368	227.8
[M-H]-	763.004874	226.7
[M+NH4]+	782.045973	228.5
[M+K]+	802.975308	212.7
[M+H-H2O]+	747.009410	227.0
[M+HCOO]-	809.010351	215.1
[M+CH3COO]-	823.026001	224.0
[M+Na-2H]-	784.986816	211.6
[M]+	764.01160142	253.6
[M]-	764.01269858	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.019426

214.0

[M+Na]+

787.001368

227.8

[M-H]-

763.004874

226.7

[M+NH4]+

782.045973

228.5

[M+K]+

802.975308

212.7

[M+H-H2O]+

747.009410

227.0

[M+HCOO]-

809.010351

215.1

[M+CH3COO]-

823.026001

224.0

[M+Na-2H]-

784.986816

211.6

[M]+

764.01160142

253.6

[M]-

764.01269858

253.6

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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