CID 53345089

11-mercaptoundecylphosphoric acid

Structural Information

Molecular Formula

C₁₁H₂₅O₄PS

SMILES

C(CCCCCOP(=O)(O)O)CCCCCS

InChI

InChI=1S/C11H25O4PS/c12-16(13,14)15-10-8-6-4-2-1-3-5-7-9-11-17/h17H,1-11H2,(H2,12,13,14)

InChIKey

XPYXJSSCWCSOFO-UHFFFAOYSA-N

Compound name

11-sulfanylundecyl dihydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 154
Patents: 284.12112 Da
Monoisotopic Mass: 2.9
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]+	285.12840	169.3
[M+Na]+	307.11034	173.1
[M-H]-	283.11384	164.5
[M+NH4]+	302.15494	184.7
[M+K]+	323.08428	170.1
[M+H-H2O]+	267.11838	161.1
[M+HCOO]-	329.11932	188.1
[M+CH3COO]-	343.13497	195.2
[M+Na-2H]-	305.09579	167.1
[M]+	284.12057	176.5
[M]-	284.12167	176.5

Literature stripe

literature stripe

Patent stripe

patents stripe