PubChemLite - 1000623-98-2 (C46H70Br2N2O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H70Br2N2O2S2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-49-43(37-29-31-39(47)53-37)41-42(45(49)51)44(38-30-32-40(48)54-38)50(46(41)52)34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-32,35-36H,5-28,33-34H2,1-4H3

InChIKey

MNALLGNMYJQSHP-UHFFFAOYSA-N

Compound name

1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)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]+	905.33178	263.9
[M+Na]+	927.31372	255.1
[M+NH4]+	922.35832	262.4
[M+K]+	943.28766	258.4
[M-H]-	903.31722	264.2
[M+Na-2H]-	925.29917	257.9
[M]+	904.32395	262.0
[M]-	904.32505	262.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.33178

263.9

[M+Na]+

927.31372

255.1

[M+NH4]+

922.35832

262.4

[M+K]+

943.28766

258.4

[M-H]-

903.31722

264.2

[M+Na-2H]-

925.29917

257.9

[M]+

904.32395

262.0

[M]-

904.32505

262.0

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

1000623-98-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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