CID 4401431

9-pentyl-phenanthrene

Structural Information

Molecular Formula

C₁₉H₂₀

SMILES

CCCCCC1=CC2=CC=CC=C2C3=CC=CC=C31

InChI

InChI=1S/C19H20/c1-2-3-4-9-15-14-16-10-5-6-11-17(16)19-13-8-7-12-18(15)19/h5-8,10-14H,2-4,9H2,1H3

InChIKey

UQZRADYVCAKDRA-UHFFFAOYSA-N

Compound name

9-pentylphenanthrene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 248.1565 Da
Monoisotopic Mass: 6.8
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]+	249.16378	157.8
[M+Na]+	271.14572	166.6
[M-H]-	247.14922	163.1
[M+NH4]+	266.19032	177.5
[M+K]+	287.11966	160.4
[M+H-H2O]+	231.15376	150.3
[M+HCOO]-	293.15470	180.0
[M+CH3COO]-	307.17035	170.4
[M+Na-2H]-	269.13117	166.3
[M]+	248.15595	160.6
[M]-	248.15705	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe