CID 92172

2-pentanol, 4-methyl-, hydrogen phosphorodithioate

Structural Information

Molecular Formula

C₁₂H₂₇O₂PS₂

SMILES

CC(C)CC(C)OP(=S)(OC(C)CC(C)C)S

InChI

InChI=1S/C12H27O2PS2/c1-9(2)7-11(5)13-15(16,17)14-12(6)8-10(3)4/h9-12H,7-8H2,1-6H3,(H,16,17)

InChIKey

KGYKKBGZPGVFOS-UHFFFAOYSA-N

Compound name

bis(4-methylpentan-2-yloxy)-sulfanyl-sulfanylidene-lambda5-phosphane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 850
Patents: 298.11902 Da
Monoisotopic Mass: 5.9
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	167.1
[M+Na]+	321.108238	170.1
[M-H]-	297.111744	165.2
[M+NH4]+	316.152843	183.4
[M+K]+	337.082178	168.3
[M+H-H2O]+	281.116280	158.7
[M+HCOO]-	343.117221	178.4
[M+CH3COO]-	357.132871	207.0
[M+Na-2H]-	319.093686	159.6
[M]+	298.11847142	173.6
[M]-	298.11956858	173.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe