PubChemLite - 72066-76-3 (C22H30Cl6O9)

Structural Information

Molecular Formula

SMILES

CC(COC(C)COCCOCCOC(=O)C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)OCC(C)O)O

InChI

InChI=1S/C22H30Cl6O9/c1-11(29)8-36-13(3)10-34-5-4-33-6-7-35-18(31)14-15(19(32)37-9-12(2)30)21(26)17(24)16(23)20(14,25)22(21,27)28/h11-15,29-30H,4-10H2,1-3H3

InChIKey

ODFZHUDSHBUSEJ-UHFFFAOYSA-N

Compound name

2-O-[2-[2-[2-(2-hydroxypropoxy)propoxy]ethoxy]ethyl] 3-O-(2-hydroxypropyl) 1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

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]+	649.00938	210.1
[M+Na]+	670.99132	214.7
[M-H]-	646.99482	206.0
[M+NH4]+	666.03592	221.2
[M+K]+	686.96526	212.4
[M+H-H2O]+	630.99936	214.9
[M+HCOO]-	693.00030	196.1
[M+CH3COO]-	707.01595	249.4
[M+Na-2H]-	668.97677	204.2
[M]+	648.00155	218.3
[M]-	648.00265	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.00938

210.1

[M+Na]+

670.99132

214.7

[M-H]-

646.99482

206.0

[M+NH4]+

666.03592

221.2

[M+K]+

686.96526

212.4

[M+H-H2O]+

630.99936

214.9

[M+HCOO]-

693.00030

196.1

[M+CH3COO]-

707.01595

249.4

[M+Na-2H]-

668.97677

204.2

[M]+

648.00155

218.3

[M]-

648.00265

218.3

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

72066-76-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe