CID 19378343

Schembl981930

Structural Information

Molecular Formula

C₁₇H₂₀

SMILES

CCCCCC1=CC=CC=C1C2=CC=CC=C2

InChI

InChI=1S/C17H20/c1-2-3-5-10-15-13-8-9-14-17(15)16-11-6-4-7-12-16/h4,6-9,11-14H,2-3,5,10H2,1H3

InChIKey

MUEHGEQAMLEEID-UHFFFAOYSA-N

Compound name

1-pentyl-2-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 461
Patents: 224.1565 Da
Monoisotopic Mass: 6.0
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]+	225.163776	153.0
[M+Na]+	247.145718	159.3
[M-H]-	223.149224	159.1
[M+NH4]+	242.190323	171.2
[M+K]+	263.119658	154.7
[M+H-H2O]+	207.153760	145.5
[M+HCOO]-	269.154701	176.4
[M+CH3COO]-	283.170351	192.3
[M+Na-2H]-	245.131166	158.8
[M]+	224.15595142	153.5
[M]-	224.15704858	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe