CID 3414216

302785-50-8

Structural Information

Molecular Formula

C₁₃H₁₈N₂

SMILES

CC(CCC1=CC=CC=C1)NCCC#N

InChI

InChI=1S/C13H18N2/c1-12(15-11-5-10-14)8-9-13-6-3-2-4-7-13/h2-4,6-7,12,15H,5,8-9,11H2,1H3

InChIKey

ZQXYBODARBOTEP-UHFFFAOYSA-N

Compound name

3-(4-phenylbutan-2-ylamino)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 202.147 Da
Monoisotopic Mass: 2.2
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]+	203.154276	149.6
[M+Na]+	225.136218	156.5
[M-H]-	201.139724	151.9
[M+NH4]+	220.180823	166.3
[M+K]+	241.110158	152.9
[M+H-H2O]+	185.144260	136.4
[M+HCOO]-	247.145201	169.2
[M+CH3COO]-	261.160851	201.7
[M+Na-2H]-	223.121666	154.2
[M]+	202.14645142	144.4
[M]-	202.14754858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.