3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-1,4(2h,5h)-dione (C54H86Br2N2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(CCCCCCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCCCCCC)CCCCCCCCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br

InChI

InChI=1S/C54H86Br2N2O2S2/c1-5-9-13-17-21-23-27-31-35-43(33-29-25-19-15-11-7-3)41-57-51(45-37-39-47(55)61-45)49-50(53(57)59)52(46-38-40-48(56)62-46)58(54(49)60)42-44(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-40,43-44H,5-36,41-42H2,1-4H3

InChIKey

MULORLONPRJAON-UHFFFAOYSA-N

Compound name

1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-3,6-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]+	1017.457046	293.7
[M+Na]+	1039.438988	296.8
[M-H]-	1015.442494	301.7
[M+NH4]+	1034.483593	297.1
[M+K]+	1055.412928	279.0
[M+H-H2O]+	999.447030	300.9
[M+HCOO]-	1061.447971	294.0
[M+CH3COO]-	1075.463621	300.8
[M+Na-2H]-	1037.424436	277.8
[M]+	1016.44922142	339.6
[M]-	1016.45031858	339.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1017.457046

293.7

[M+Na]+

1039.438988

296.8

[M-H]-

1015.442494

301.7

[M+NH4]+

1034.483593

297.1

[M+K]+

1055.412928

279.0

[M+H-H2O]+

999.447030

300.9

[M+HCOO]-

1061.447971

294.0

[M+CH3COO]-

1075.463621

300.8

[M+Na-2H]-

1037.424436

277.8

[M]+

1016.44922142

339.6

[M]-

1016.45031858

339.6

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

3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-octyldodecyl)pyrrolo[3,4-c]pyrrole-1,4(2h,5h)-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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