CID 111360

O-(2-ethylhexyl) o-isobutyl dithiophosphate

Structural Information

Molecular Formula

C₁₂H₂₇O₂PS₂

SMILES

CCCCC(CC)COP(=S)(OCC(C)C)S

InChI

InChI=1S/C12H27O2PS2/c1-5-7-8-12(6-2)10-14-15(16,17)13-9-11(3)4/h11-12H,5-10H2,1-4H3,(H,16,17)

InChIKey

MMNHBJSAJAQAQT-UHFFFAOYSA-N

Compound name

2-ethylhexoxy-(2-methylpropoxy)-sulfanyl-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 200
Patents: 298.11902 Da
Monoisotopic Mass: 6.1
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]+	299.126296	168.3
[M+Na]+	321.108238	172.0
[M-H]-	297.111744	166.3
[M+NH4]+	316.152843	184.8
[M+K]+	337.082178	169.0
[M+H-H2O]+	281.116280	159.6
[M+HCOO]-	343.117221	181.8
[M+CH3COO]-	357.132871	205.4
[M+Na-2H]-	319.093686	162.5
[M]+	298.11847142	175.9
[M]-	298.11956858	175.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe