CID 258309

Vufb-8980

Structural Information

Molecular Formula

C₁₃H₁₇N₃

SMILES

C1CN(CCN1CCC#N)C2=CC=CC=C2

InChI

InChI=1S/C13H17N3/c14-7-4-8-15-9-11-16(12-10-15)13-5-2-1-3-6-13/h1-3,5-6H,4,8-12H2

InChIKey

KTXUJUPSPCFJME-UHFFFAOYSA-N

Compound name

3-(4-phenylpiperazin-1-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 215.14224 Da
Monoisotopic Mass: 1.5
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]+	216.14952	147.0
[M+Na]+	238.13146	154.1
[M-H]-	214.13496	148.5
[M+NH4]+	233.17606	160.5
[M+K]+	254.10540	149.1
[M+H-H2O]+	198.13950	131.4
[M+HCOO]-	260.14044	161.4
[M+CH3COO]-	274.15609	156.4
[M+Na-2H]-	236.11691	151.7
[M]+	215.14169	137.9
[M]-	215.14279	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe