PubChemLite - 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4(2h,5h)-dione (C30H38Br2N2O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H38Br2N2O2S2/c1-5-9-11-19(7-3)17-33-27(21-13-15-23(31)37-21)25-26(29(33)35)28(22-14-16-24(32)38-22)34(30(25)36)18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3

InChIKey

JVVGLKKTAZYUQU-UHFFFAOYSA-N

Compound name

1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)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]+	681.08144	217.5
[M+Na]+	703.06338	229.7
[M-H]-	679.06688	229.8
[M+NH4]+	698.10798	231.7
[M+K]+	719.03732	214.9
[M+H-H2O]+	663.07142	228.0
[M+HCOO]-	725.07236	224.2
[M+CH3COO]-	739.08801	256.1
[M+Na-2H]-	701.04883	209.5
[M]+	680.07361	259.8
[M]-	680.07471	259.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.08144

217.5

[M+Na]+

703.06338

229.7

[M-H]-

679.06688

229.8

[M+NH4]+

698.10798

231.7

[M+K]+

719.03732

214.9

[M+H-H2O]+

663.07142

228.0

[M+HCOO]-

725.07236

224.2

[M+CH3COO]-

739.08801

256.1

[M+Na-2H]-

701.04883

209.5

[M]+

680.07361

259.8

[M]-

680.07471

259.8

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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