CID 112063

10526-15-5

Structural Information

Molecular Formula

C₂₂H₄₂O₄S

SMILES

CCCCC(CC)COC(=O)CCSCCC(=O)OCC(CC)CCCC

InChI

InChI=1S/C22H42O4S/c1-5-9-11-19(7-3)17-25-21(23)13-15-27-16-14-22(24)26-18-20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3

InChIKey

NKNLSBYMGKTWDT-UHFFFAOYSA-N

Compound name

2-ethylhexyl 3-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 65
Patents: 402.2804 Da
Monoisotopic Mass: 6.8
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]+	403.28768	207.5
[M+Na]+	425.26962	207.3
[M-H]-	401.27312	205.0
[M+NH4]+	420.31422	222.5
[M+K]+	441.24356	204.5
[M+H-H2O]+	385.27766	199.7
[M+HCOO]-	447.27860	217.9
[M+CH3COO]-	461.29425	226.2
[M+Na-2H]-	423.25507	199.0
[M]+	402.27985	218.5
[M]-	402.28095	218.5

Literature stripe

literature stripe

Patent stripe

patents stripe