CID 93670

57417-85-3

Structural Information

Molecular Formula

C₁₅H₃₀O₂S

SMILES

CC(C)CCCCCCCCCCOC(=O)CS

InChI

InChI=1S/C15H30O2S/c1-14(2)11-9-7-5-3-4-6-8-10-12-17-15(16)13-18/h14,18H,3-13H2,1-2H3

InChIKey

HYBIDFUUNHAJDS-UHFFFAOYSA-N

Compound name

11-methyldodecyl 2-sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 36
Patents: 274.19666 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]+	275.20394	171.1
[M+Na]+	297.18588	174.3
[M-H]-	273.18938	170.0
[M+NH4]+	292.23048	188.0
[M+K]+	313.15982	171.9
[M+H-H2O]+	257.19392	164.6
[M+HCOO]-	319.19486	185.2
[M+CH3COO]-	333.21051	202.0
[M+Na-2H]-	295.17133	167.8
[M]+	274.19611	178.7
[M]-	274.19721	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe