PubChemLite - Einecs 268-566-3 (C28H31Cl3O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(C2=CC=C(C=C2)OCC(CCl)O)C3=CC=C(C=C3)OCC(CCl)O)OCC(CCl)O

InChI

InChI=1S/C28H31Cl3O6/c29-13-21(32)16-35-24-9-5-19(6-10-24)28(20-7-11-25(12-8-20)36-17-22(33)14-30)26-3-1-2-4-27(26)37-18-23(34)15-31/h1-12,21-23,28,32-34H,13-18H2

InChIKey

SNPZTKHTBSJNJI-UHFFFAOYSA-N

Compound name

1-chloro-3-[4-[[2-(3-chloro-2-hydroxypropoxy)phenyl]-[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]propan-2-ol

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]+	569.12593	219.6
[M+Na]+	591.10787	222.1
[M-H]-	567.11137	222.7
[M+NH4]+	586.15247	222.9
[M+K]+	607.08181	216.3
[M+H-H2O]+	551.11591	212.4
[M+HCOO]-	613.11685	219.4
[M+CH3COO]-	627.13250	241.9
[M+Na-2H]-	589.09332	214.6
[M]+	568.11810	227.8
[M]-	568.11920	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.12593

219.6

[M+Na]+

591.10787

222.1

[M-H]-

567.11137

222.7

[M+NH4]+

586.15247

222.9

[M+K]+

607.08181

216.3

[M+H-H2O]+

551.11591

212.4

[M+HCOO]-

613.11685

219.4

[M+CH3COO]-

627.13250

241.9

[M+Na-2H]-

589.09332

214.6

[M]+

568.11810

227.8

[M]-

568.11920

227.8

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

Einecs 268-566-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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