CID 4367869

Heptyl phosphorodithioate

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

4
Annotation Hits: 0
References: 295
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]+	327.157576	176.8
[M+Na]+	349.139518	180.3
[M-H]-	325.143024	174.4
[M+NH4]+	344.184123	192.4
[M+K]+	365.113458	175.9
[M+H-H2O]+	309.147560	167.5
[M+HCOO]-	371.148501	191.8
[M+CH3COO]-	385.164151	209.8
[M+Na-2H]-	347.124966	172.0
[M]+	326.14975142	186.3
[M]-	326.15084858	186.3

Literature stripe

literature stripe

Patent stripe

patents stripe