CID 45158994

159239-33-5

Structural Information

Molecular Formula

C₁₂H₂₇O₃PS

SMILES

C(CCCCCCS)CCCCCP(=O)(O)O

InChI

InChI=1S/C12H27O3PS/c13-16(14,15)11-9-7-5-3-1-2-4-6-8-10-12-17/h17H,1-12H2,(H2,13,14,15)

InChIKey

PVIUMTORLYKRJT-UHFFFAOYSA-N

Compound name

12-sulfanyldodecylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 83
Patents: 282.14185 Da
Monoisotopic Mass: 3.4
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]+	283.149126	171.2
[M+Na]+	305.131068	174.8
[M-H]-	281.134574	166.3
[M+NH4]+	300.175673	186.9
[M+K]+	321.105008	171.0
[M+H-H2O]+	265.139110	163.1
[M+HCOO]-	327.140051	189.4
[M+CH3COO]-	341.155701	196.2
[M+Na-2H]-	303.116516	168.2
[M]+	282.14130142	177.3
[M]-	282.14239858	177.3

Literature stripe

literature stripe

Patent stripe

patents stripe