PubChemLite - 301312-59-4 (C28H18Cl4O3)

Structural Information

Molecular Formula

SMILES

C1C/C(=C\C2=CC=C(O2)C3=CC(=C(C=C3)Cl)Cl)/C(=O)/C(=C/C4=CC=C(O4)C5=CC(=C(C=C5)Cl)Cl)/C1

InChI

InChI=1S/C28H18Cl4O3/c29-22-8-4-16(14-24(22)31)26-10-6-20(34-26)12-18-2-1-3-19(28(18)33)13-21-7-11-27(35-21)17-5-9-23(30)25(32)15-17/h4-15H,1-3H2/b18-12+,19-13+

InChIKey

ZXWJBKIYJFFFLH-KLCVKJMQSA-N

Compound name

(2E,6E)-2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one

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]+	543.00828	236.4
[M+Na]+	564.99022	246.9
[M-H]-	540.99372	249.3
[M+NH4]+	560.03482	243.9
[M+K]+	580.96416	239.4
[M+H-H2O]+	524.99826	228.2
[M+HCOO]-	586.99920	236.2
[M+CH3COO]-	601.01485	243.3
[M+Na-2H]-	562.97567	226.7
[M]+	542.00045	241.6
[M]-	542.00155	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.00828

236.4

[M+Na]+

564.99022

246.9

[M-H]-

540.99372

249.3

[M+NH4]+

560.03482

243.9

[M+K]+

580.96416

239.4

[M+H-H2O]+

524.99826

228.2

[M+HCOO]-

586.99920

236.2

[M+CH3COO]-

601.01485

243.3

[M+Na-2H]-

562.97567

226.7

[M]+

542.00045

241.6

[M]-

542.00155

241.6

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

301312-59-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe