CID 3018277

Butyl decyl adipate

Structural Information

Molecular Formula

C₂₀H₃₈O₄

SMILES

CCCCCCCCCCOC(=O)CCCCC(=O)OCCCC

InChI

InChI=1S/C20H38O4/c1-3-5-7-8-9-10-11-14-18-24-20(22)16-13-12-15-19(21)23-17-6-4-2/h3-18H2,1-2H3

InChIKey

CQFSFICNQMMTDC-UHFFFAOYSA-N

Compound name

1-O-butyl 6-O-decyl hexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 342.277 Da
Monoisotopic Mass: 6.3
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]+	343.284276	192.8
[M+Na]+	365.266218	194.4
[M-H]-	341.269724	190.7
[M+NH4]+	360.310823	206.3
[M+K]+	381.240158	192.2
[M+H-H2O]+	325.274260	185.5
[M+HCOO]-	387.275201	211.4
[M+CH3COO]-	401.290851	215.4
[M+Na-2H]-	363.251666	190.1
[M]+	342.27645142	202.4
[M]-	342.27754858	202.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe