PubChemLite - Nsc648890 (C29H20Cl4O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)C2=CC(=C(C=C2)OCCCOC3=C(C=C(C=C3)C(=O)C4=CC=C(C=C4)Cl)Cl)Cl)Cl

InChI

InChI=1S/C29H20Cl4O4/c30-22-8-2-18(3-9-22)28(34)20-6-12-26(24(32)16-20)36-14-1-15-37-27-13-7-21(17-25(27)33)29(35)19-4-10-23(31)11-5-19/h2-13,16-17H,1,14-15H2

InChIKey

IPVZIFGFMUOIJB-UHFFFAOYSA-N

Compound name

[3-chloro-4-[3-[2-chloro-4-(4-chlorobenzoyl)phenoxy]propoxy]phenyl]-(4-chlorophenyl)methanone

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]+	573.01888	224.3
[M+Na]+	595.00082	232.2
[M-H]-	571.00432	232.6
[M+NH4]+	590.04542	229.5
[M+K]+	610.97476	225.1
[M+H-H2O]+	555.00886	214.8
[M+HCOO]-	617.00980	224.8
[M+CH3COO]-	631.02545	230.4
[M+Na-2H]-	592.98627	219.7
[M]+	572.01105	233.0
[M]-	572.01215	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.01888

224.3

[M+Na]+

595.00082

232.2

[M-H]-

571.00432

232.6

[M+NH4]+

590.04542

229.5

[M+K]+

610.97476

225.1

[M+H-H2O]+

555.00886

214.8

[M+HCOO]-

617.00980

224.8

[M+CH3COO]-

631.02545

230.4

[M+Na-2H]-

592.98627

219.7

[M]+

572.01105

233.0

[M]-

572.01215

233.0

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

Nsc648890

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe