CID 342156

15909-92-9

Structural Information

Molecular Formula

C₁₂H₁₃N₂P

SMILES

C1=CC=C(C=C1)P(CCC#N)CCC#N

InChI

InChI=1S/C12H13N2P/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2

InChIKey

LIYGDNBFEBKBBZ-UHFFFAOYSA-N

Compound name

3-[2-cyanoethyl(phenyl)phosphanyl]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 74
Patents: 216.08163 Da
Monoisotopic Mass: 0.9
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]+	217.08891	151.2
[M+Na]+	239.07085	159.8
[M-H]-	215.07435	153.5
[M+NH4]+	234.11545	163.7
[M+K]+	255.04479	155.6
[M+H-H2O]+	199.07889	134.7
[M+HCOO]-	261.07983	166.9
[M+CH3COO]-	275.09548	220.3
[M+Na-2H]-	237.05630	151.8
[M]+	216.08108	144.5
[M]-	216.08218	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe