CID 4367869

Oils, melaleuca

Structural Information

Molecular Formula

C₁₄H₃₁O₂PS₂

SMILES

CCCCCCCOP(=S)(OCCCCCCC)S

InChI

InChI=1S/C14H31O2PS2/c1-3-5-7-9-11-13-15-17(18,19)16-14-12-10-8-6-4-2/h3-14H2,1-2H3,(H,18,19)

InChIKey

KXKYPMWKQXTEEX-UHFFFAOYSA-N

Compound name

diheptoxy-sulfanyl-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 279
Patents: 326.1503 Da
Monoisotopic Mass: 7.4
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]+	327.15758	176.8
[M+Na]+	349.13952	180.3
[M-H]-	325.14302	174.4
[M+NH4]+	344.18412	192.4
[M+K]+	365.11346	175.9
[M+H-H2O]+	309.14756	167.5
[M+HCOO]-	371.14850	191.8
[M+CH3COO]-	385.16415	209.8
[M+Na-2H]-	347.12497	172.0
[M]+	326.14975	186.3
[M]-	326.15085	186.3

Literature stripe

literature stripe

Patent stripe

patents stripe