CID 121662

30259-83-7

Structural Information

Molecular Formula

C₂₀H₃₈O₄S

SMILES

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

InChI

InChI=1S/C20H38O4S/c1-17(2)11-7-5-9-13-23-19(21)15-25-16-20(22)24-14-10-6-8-12-18(3)4/h17-18H,5-16H2,1-4H3

InChIKey

KICFDIUUBONLHK-UHFFFAOYSA-N

Compound name

6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4
Patents: 374.24908 Da
Monoisotopic Mass: 7.0
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]+	375.256356	198.8
[M+Na]+	397.238298	199.4
[M-H]-	373.241804	196.7
[M+NH4]+	392.282903	211.2
[M+K]+	413.212238	197.1
[M+H-H2O]+	357.246340	191.3
[M+HCOO]-	419.247281	209.8
[M+CH3COO]-	433.262931	220.4
[M+Na-2H]-	395.223746	191.2
[M]+	374.24853142	209.1
[M]-	374.24962858	209.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe