CID 106704

2-propanol, 1-(tert-dodecylthio)-

Structural Information

Molecular Formula

C₁₅H₃₂OS

SMILES

CC(CSCCCCCCCCC(C)(C)C)O

InChI

InChI=1S/C15H32OS/c1-14(16)13-17-12-10-8-6-5-7-9-11-15(2,3)4/h14,16H,5-13H2,1-4H3

InChIKey

XROXSXGRRMHJFJ-UHFFFAOYSA-N

Compound name

1-(9,9-dimethyldecylsulfanyl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 260.21738 Da
Monoisotopic Mass: 5.8
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]+	261.22466	169.2
[M+Na]+	283.20660	172.4
[M-H]-	259.21010	166.8
[M+NH4]+	278.25120	186.2
[M+K]+	299.18054	169.2
[M+H-H2O]+	243.21464	163.6
[M+HCOO]-	305.21558	180.8
[M+CH3COO]-	319.23123	197.9
[M+Na-2H]-	281.19205	167.2
[M]+	260.21683	174.2
[M]-	260.21793	174.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe