CID 116567

Einecs 289-248-0

Structural Information

Molecular Formula

C₈H₁₃N₂O₃PS

SMILES

C(CP(CCC#N)CCS(=O)(=O)O)C#N

InChI

InChI=1S/C8H13N2O3PS/c9-3-1-5-14(6-2-4-10)7-8-15(11,12)13/h1-2,5-8H2,(H,11,12,13)

InChIKey

VGMJTOGDDBYZPU-UHFFFAOYSA-N

Compound name

2-[bis(2-cyanoethyl)phosphanyl]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 45
Patents: 248.03845 Da
Monoisotopic Mass: -1.8
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]+	249.045726	157.4
[M+Na]+	271.027668	165.5
[M-H]-	247.031174	159.0
[M+NH4]+	266.072273	169.5
[M+K]+	287.001608	165.2
[M+H-H2O]+	231.035710	142.0
[M+HCOO]-	293.036651	168.4
[M+CH3COO]-	307.052301	219.2
[M+Na-2H]-	269.013116	156.4
[M]+	248.03790142	153.2
[M]-	248.03899858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe