PubChemLite - Nsc693447 (C34H24Cl2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H24Cl2O5/c35-28-12-8-24(9-13-28)33(38)40-30-16-4-22(5-17-30)20-26-2-1-3-27(32(26)37)21-23-6-18-31(19-7-23)41-34(39)25-10-14-29(36)15-11-25/h4-21H,1-3H2/b26-20+,27-21+

InChIKey

JAUKSUFXEQDLON-CRYYDKFDSA-N

Compound name

[4-[(E)-[(3E)-3-[[4-(4-chlorobenzoyl)oxyphenyl]methylidene]-2-oxocyclohexylidene]methyl]phenyl] 4-chlorobenzoate

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]+	583.10738	239.7
[M+Na]+	605.08932	244.8
[M-H]-	581.09282	252.8
[M+NH4]+	600.13392	242.8
[M+K]+	621.06326	236.5
[M+H-H2O]+	565.09736	227.1
[M+HCOO]-	627.09830	246.6
[M+CH3COO]-	641.11395	245.0
[M+Na-2H]-	603.07477	233.7
[M]+	582.09955	241.8
[M]-	582.10065	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.10738

239.7

[M+Na]+

605.08932

244.8

[M-H]-

581.09282

252.8

[M+NH4]+

600.13392

242.8

[M+K]+

621.06326

236.5

[M+H-H2O]+

565.09736

227.1

[M+HCOO]-

627.09830

246.6

[M+CH3COO]-

641.11395

245.0

[M+Na-2H]-

603.07477

233.7

[M]+

582.09955

241.8

[M]-

582.10065

241.8

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

Nsc693447

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe