PubChemLite - 3,4-bis(3,5-dibromo-4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-pyrroline-2,5-dione (C27H21Br4NO5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CCN2C(=O)C(=C(C2=O)C3=CC(=C(C(=C3)Br)OC)Br)C4=CC(=C(C(=C4)Br)OC)Br

InChI

InChI=1S/C27H21Br4NO5/c1-35-17-6-4-14(5-7-17)8-9-32-26(33)22(15-10-18(28)24(36-2)19(29)11-15)23(27(32)34)16-12-20(30)25(37-3)21(31)13-16/h4-7,10-13H,8-9H2,1-3H3

InChIKey

WSHYSEMOLRYUDN-UHFFFAOYSA-N

Compound name

3,4-bis(3,5-dibromo-4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-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]+	755.82258	190.0
[M+Na]+	777.80452	193.8
[M-H]-	753.80802	196.3
[M+NH4]+	772.84912	195.5
[M+K]+	793.77846	183.8
[M+H-H2O]+	737.81256	206.7
[M+HCOO]-	799.81350	194.0
[M+CH3COO]-	813.82915	255.4
[M+Na-2H]-	775.78997	187.1
[M]+	754.81475	230.0
[M]-	754.81585	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.82258

190.0

[M+Na]+

777.80452

193.8

[M-H]-

753.80802

196.3

[M+NH4]+

772.84912

195.5

[M+K]+

793.77846

183.8

[M+H-H2O]+

737.81256

206.7

[M+HCOO]-

799.81350

194.0

[M+CH3COO]-

813.82915

255.4

[M+Na-2H]-

775.78997

187.1

[M]+

754.81475

230.0

[M]-

754.81585

230.0

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

3,4-bis(3,5-dibromo-4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-pyrroline-2,5-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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