PubChemLite - 63538-28-3 (C32H42Cl4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H42Cl4O7/c1-5-9-11-13-15-27(31(37)39-7-3)42-29-23(33)17-21(18-24(29)34)41-22-19-25(35)30(26(36)20-22)43-28(32(38)40-8-4)16-14-12-10-6-2/h17-20,27-28H,5-16H2,1-4H3

InChIKey

RBPVNFDMQBQDMY-UHFFFAOYSA-N

Compound name

ethyl 2-[2,6-dichloro-4-[3,5-dichloro-4-(1-ethoxy-1-oxooctan-2-yl)oxyphenoxy]phenoxy]octanoate

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]+	679.17574	244.7
[M+Na]+	701.15768	248.7
[M-H]-	677.16118	247.4
[M+NH4]+	696.20228	247.4
[M+K]+	717.13162	243.9
[M+H-H2O]+	661.16572	238.5
[M+HCOO]-	723.16666	241.9
[M+CH3COO]-	737.18231	267.6
[M+Na-2H]-	699.14313	234.4
[M]+	678.16791	261.6
[M]-	678.16901	261.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.17574

244.7

[M+Na]+

701.15768

248.7

[M-H]-

677.16118

247.4

[M+NH4]+

696.20228

247.4

[M+K]+

717.13162

243.9

[M+H-H2O]+

661.16572

238.5

[M+HCOO]-

723.16666

241.9

[M+CH3COO]-

737.18231

267.6

[M+Na-2H]-

699.14313

234.4

[M]+

678.16791

261.6

[M]-

678.16901

261.6

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

63538-28-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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