3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-1,4(2h,5h)-dione (C38H54Br2N2O2S2)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CCCC)CN1C(=C2C(=C(N(C2=O)CC(CCCC)CCCCCC)C3=CC=C(S3)Br)C1=O)C4=CC=C(S4)Br

InChI

InChI=1S/C38H54Br2N2O2S2/c1-5-9-13-15-19-27(17-11-7-3)25-41-35(29-21-23-31(39)45-29)33-34(37(41)43)36(30-22-24-32(40)46-30)42(38(33)44)26-28(18-12-8-4)20-16-14-10-6-2/h21-24,27-28H,5-20,25-26H2,1-4H3

InChIKey

JLJXFNQGQGQPQC-UHFFFAOYSA-N

Compound name

1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)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]+	793.206616	244.4
[M+Na]+	815.188558	253.5
[M-H]-	791.192064	255.3
[M+NH4]+	810.233163	255.0
[M+K]+	831.162498	237.6
[M+H-H2O]+	775.196600	253.8
[M+HCOO]-	837.197541	249.0
[M+CH3COO]-	851.213191	271.6
[M+Na-2H]-	813.174006	233.6
[M]+	792.19879142	288.0
[M]-	792.19988858	288.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.206616

244.4

[M+Na]+

815.188558

253.5

[M-H]-

791.192064

255.3

[M+NH4]+

810.233163

255.0

[M+K]+

831.162498

237.6

[M+H-H2O]+

775.196600

253.8

[M+HCOO]-

837.197541

249.0

[M+CH3COO]-

851.213191

271.6

[M+Na-2H]-

813.174006

233.6

[M]+

792.19879142

288.0

[M]-

792.19988858

288.0

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-butyloctyl)pyrrolo[3,4-c]pyrrole-1,4(2h,5h)-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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