PubChemLite - 2,2'-(oxybis((2,6-dichloro-4,1-phenylene)oxy)bisoctanoic acid) (C28H34Cl4O7)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C(=O)O)OC1=C(C=C(C=C1Cl)OC2=CC(=C(C(=C2)Cl)OC(CCCCCC)C(=O)O)Cl)Cl

InChI

InChI=1S/C28H34Cl4O7/c1-3-5-7-9-11-23(27(33)34)38-25-19(29)13-17(14-20(25)30)37-18-15-21(31)26(22(32)16-18)39-24(28(35)36)12-10-8-6-4-2/h13-16,23-24H,3-12H2,1-2H3,(H,33,34)(H,35,36)

InChIKey

ZJCSWTKFBKVWEZ-UHFFFAOYSA-N

Compound name

2-[4-[4-(1-carboxyheptoxy)-3,5-dichlorophenoxy]-2,6-dichlorophenoxy]octanoic acid

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]+	623.11311	225.6
[M+Na]+	645.09505	230.1
[M-H]-	621.09855	226.5
[M+NH4]+	640.13965	229.0
[M+K]+	661.06899	224.9
[M+H-H2O]+	605.10309	221.0
[M+HCOO]-	667.10403	221.4
[M+CH3COO]-	681.11968	255.0
[M+Na-2H]-	643.08050	216.6
[M]+	622.10528	238.1
[M]-	622.10638	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.11311

225.6

[M+Na]+

645.09505

230.1

[M-H]-

621.09855

226.5

[M+NH4]+

640.13965

229.0

[M+K]+

661.06899

224.9

[M+H-H2O]+

605.10309

221.0

[M+HCOO]-

667.10403

221.4

[M+CH3COO]-

681.11968

255.0

[M+Na-2H]-

643.08050

216.6

[M]+

622.10528

238.1

[M]-

622.10638

238.1

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

2,2'-(oxybis((2,6-dichloro-4,1-phenylene)oxy)bisoctanoic acid)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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