PubChemLite - 104133-05-3 (C28H36Cl2O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)Cl)OC(C)C(=O)OCCOCCOCCOCCOC(=O)C(C)OC2=C(C=C(C=C2)Cl)C

InChI

InChI=1S/C28H36Cl2O9/c1-19-17-23(29)5-7-25(19)38-21(3)27(31)36-15-13-34-11-9-33-10-12-35-14-16-37-28(32)22(4)39-26-8-6-24(30)18-20(26)2/h5-8,17-18,21-22H,9-16H2,1-4H3

InChIKey

DFMUZRRNGOCLCA-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[2-(4-chloro-2-methylphenoxy)propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl 2-(4-chloro-2-methylphenoxy)propanoate

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]+	587.18093	229.6
[M+Na]+	609.16287	233.2
[M-H]-	585.16637	234.8
[M+NH4]+	604.20747	234.4
[M+K]+	625.13681	231.2
[M+H-H2O]+	569.17091	221.4
[M+HCOO]-	631.17185	238.5
[M+CH3COO]-	645.18750	253.1
[M+Na-2H]-	607.14832	223.9
[M]+	586.17310	248.0
[M]-	586.17420	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.18093

229.6

[M+Na]+

609.16287

233.2

[M-H]-

585.16637

234.8

[M+NH4]+

604.20747

234.4

[M+K]+

625.13681

231.2

[M+H-H2O]+

569.17091

221.4

[M+HCOO]-

631.17185

238.5

[M+CH3COO]-

645.18750

253.1

[M+Na-2H]-

607.14832

223.9

[M]+

586.17310

248.0

[M]-

586.17420

248.0

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

104133-05-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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