CID 3015380

Bis(methylcyclohexyl) adipate

Structural Information

Molecular Formula

C₂₀H₃₄O₄

SMILES

CC1(CCCCC1)OC(=O)CCCCC(=O)OC2(CCCCC2)C

InChI

InChI=1S/C20H34O4/c1-19(13-7-3-8-14-19)23-17(21)11-5-6-12-18(22)24-20(2)15-9-4-10-16-20/h3-16H2,1-2H3

InChIKey

QNQFYZMDBGPUMK-UHFFFAOYSA-N

Compound name

bis(1-methylcyclohexyl) hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 129
Patents: 338.2457 Da
Monoisotopic Mass: 4.6
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]+	339.252976	187.0
[M+Na]+	361.234918	186.7
[M-H]-	337.238424	190.6
[M+NH4]+	356.279523	203.3
[M+K]+	377.208858	185.4
[M+H-H2O]+	321.242960	180.0
[M+HCOO]-	383.243901	199.7
[M+CH3COO]-	397.259551	208.2
[M+Na-2H]-	359.220366	185.8
[M]+	338.24515142	183.2
[M]-	338.24624858	183.2

Literature stripe

literature stripe

Patent stripe

patents stripe