CID 22833326

Dsstox_cid_5082

Structural Information

Molecular Formula

C₂₈H₄₆O₄

SMILES

CC(C)(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)(C)C

InChI

InChI=1S/C28H46O4/c1-27(2,3)19-13-7-9-15-21-31-25(29)23-17-11-12-18-24(23)26(30)32-22-16-10-8-14-20-28(4,5)6/h11-12,17-18H,7-10,13-16,19-22H2,1-6H3

InChIKey

ZDPLUSVKGBFPIW-UHFFFAOYSA-N

Compound name

bis(7,7-dimethyloctyl) benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 446.3396 Da
Monoisotopic Mass: 10.3
XlogP (predicted)

Profile

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]+	447.346876	219.6
[M+Na]+	469.328818	220.8
[M-H]-	445.332324	220.8
[M+NH4]+	464.373423	229.1
[M+K]+	485.302758	217.5
[M+H-H2O]+	429.336860	211.7
[M+HCOO]-	491.337801	234.0
[M+CH3COO]-	505.353451	235.1
[M+Na-2H]-	467.314266	216.9
[M]+	446.33905142	228.7
[M]-	446.34014858	228.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe