CID 172810

Cyclohexyl isooctyl phthalate

Structural Information

Molecular Formula

C₂₂H₃₂O₄

SMILES

CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OC2CCCCC2

InChI

InChI=1S/C22H32O4/c1-17(2)11-5-4-10-16-25-21(23)19-14-8-9-15-20(19)22(24)26-18-12-6-3-7-13-18/h8-9,14-15,17-18H,3-7,10-13,16H2,1-2H3

InChIKey

PQDNDGYLGVVELW-UHFFFAOYSA-N

Compound name

2-O-cyclohexyl 1-O-(6-methylheptyl) benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 9
Patents: 360.23007 Da
Monoisotopic Mass: 7.2
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]+	361.237346	191.4
[M+Na]+	383.219288	191.9
[M-H]-	359.222794	195.6
[M+NH4]+	378.263893	203.1
[M+K]+	399.193228	189.4
[M+H-H2O]+	343.227330	182.6
[M+HCOO]-	405.228271	206.9
[M+CH3COO]-	419.243921	215.8
[M+Na-2H]-	381.204736	187.9
[M]+	360.22952142	191.6
[M]-	360.23061858	191.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe