CID 99397

Tris(2-cyanoethyl)phosphine sulfide

Structural Information

Molecular Formula

C₉H₁₂N₃PS

SMILES

C(CP(=S)(CCC#N)CCC#N)C#N

InChI

InChI=1S/C9H12N3PS/c10-4-1-7-13(14,8-2-5-11)9-3-6-12/h1-3,7-9H2

InChIKey

YHGRWKREYGXJFH-UHFFFAOYSA-N

Compound name

3-[bis(2-cyanoethyl)phosphinothioyl]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 225.04895 Da
Monoisotopic Mass: 0.2
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]+	226.05623	162.8
[M+Na]+	248.03817	169.9
[M-H]-	224.04167	167.0
[M+NH4]+	243.08277	171.1
[M+K]+	264.01211	169.2
[M+H-H2O]+	208.04621	149.9
[M+HCOO]-	270.04715	168.3
[M+CH3COO]-	284.06280	236.6
[M+Na-2H]-	246.02362	160.8
[M]+	225.04840	157.3
[M]-	225.04950	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe