CID 81546

4-pentylbiphenyl

Structural Information

Molecular Formula

C₁₇H₂₀

SMILES

CCCCCC1=CC=C(C=C1)C2=CC=CC=C2

InChI

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

InChIKey

IFUOTAQBVGAZPR-UHFFFAOYSA-N

Compound name

1-pentyl-4-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 434
Patents: 224.1565 Da
Monoisotopic Mass: 6.6
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]+	225.16378	153.0
[M+Na]+	247.14572	159.3
[M-H]-	223.14922	159.1
[M+NH4]+	242.19032	171.2
[M+K]+	263.11966	154.7
[M+H-H2O]+	207.15376	145.5
[M+HCOO]-	269.15470	176.4
[M+CH3COO]-	283.17035	192.3
[M+Na-2H]-	245.13117	158.8
[M]+	224.15595	153.5
[M]-	224.15705	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe