CID 120074

Diisooctyl succinate

Structural Information

Molecular Formula

C₂₀H₃₈O₄

SMILES

CC(C)CCCCCOC(=O)CCC(=O)OCCCCCC(C)C

InChI

InChI=1S/C20H38O4/c1-17(2)11-7-5-9-15-23-19(21)13-14-20(22)24-16-10-6-8-12-18(3)4/h17-18H,5-16H2,1-4H3

InChIKey

MQKXWEJVDDRQKK-UHFFFAOYSA-N

Compound name

bis(6-methylheptyl) butanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1554
Patents: 342.277 Da
Monoisotopic Mass: 6.6
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]+	343.284276	193.5
[M+Na]+	365.266218	194.7
[M-H]-	341.269724	191.5
[M+NH4]+	360.310823	206.9
[M+K]+	381.240158	193.5
[M+H-H2O]+	325.274260	186.5
[M+HCOO]-	387.275201	210.1
[M+CH3COO]-	401.290851	217.0
[M+Na-2H]-	363.251666	188.3
[M]+	342.27645142	201.8
[M]-	342.27754858	201.8

Literature stripe

literature stripe

Patent stripe

patents stripe