CID 94201

1330-92-3

Structural Information

Molecular Formula

C₂₄H₄₂O₄

SMILES

CCCCC(CC)COC(=O)C1=C(CCCC1)C(=O)OCC(CC)CCCC

InChI

InChI=1S/C24H42O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3

InChIKey

ZVPBHZIVOWGPMT-UHFFFAOYSA-N

Compound name

bis(2-ethylhexyl) cyclohexene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 554
Patents: 394.30832 Da
Monoisotopic Mass: 7.9
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]+	395.31560	205.9
[M+Na]+	417.29754	205.3
[M-H]-	393.30104	206.5
[M+NH4]+	412.34214	216.8
[M+K]+	433.27148	203.2
[M+H-H2O]+	377.30558	197.8
[M+HCOO]-	439.30652	219.8
[M+CH3COO]-	453.32217	226.3
[M+Na-2H]-	415.28299	198.7
[M]+	394.30777	210.5
[M]-	394.30887	210.5

Literature stripe

literature stripe

Patent stripe

patents stripe