PubChemLite - 1,2-propylene glycol, bis(isooctyl phthalate) (C35H48O8)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)OC(=O)C2=CC=CC=C2C(=O)OCCCCCC(C)C

InChI

InChI=1S/C35H48O8/c1-25(2)16-8-6-14-22-40-32(36)28-18-10-11-19-29(28)34(38)42-24-27(5)43-35(39)31-21-13-12-20-30(31)33(37)41-23-15-7-9-17-26(3)4/h10-13,18-21,25-27H,6-9,14-17,22-24H2,1-5H3

InChIKey

JRKKJXNVFVKEIH-UHFFFAOYSA-N

Compound name

2-O-[2-[2-(6-methylheptoxycarbonyl)benzoyl]oxypropyl] 1-O-(6-methylheptyl) benzene-1,2-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]+	597.34218	251.2
[M+Na]+	619.32412	248.6
[M-H]-	595.32762	254.5
[M+NH4]+	614.36872	237.3
[M+K]+	635.29806	247.7
[M+H-H2O]+	579.33216	240.3
[M+HCOO]-	641.33310	231.0
[M+CH3COO]-	655.34875	261.7
[M+Na-2H]-	617.30957	239.8
[M]+	596.33435	262.2
[M]-	596.33545	262.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.34218

251.2

[M+Na]+

619.32412

248.6

[M-H]-

595.32762

254.5

[M+NH4]+

614.36872

237.3

[M+K]+

635.29806

247.7

[M+H-H2O]+

579.33216

240.3

[M+HCOO]-

641.33310

231.0

[M+CH3COO]-

655.34875

261.7

[M+Na-2H]-

617.30957

239.8

[M]+

596.33435

262.2

[M]-

596.33545

262.2

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

1,2-propylene glycol, bis(isooctyl phthalate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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