CID 125653

Pyrenebutyl-methylphosphonofluoridate

Structural Information

Molecular Formula

C₂₁H₂₀FO₂P

SMILES

CP(=O)(OCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)F

InChI

InChI=1S/C21H20FO2P/c1-25(22,23)24-14-3-2-5-15-8-9-18-11-10-16-6-4-7-17-12-13-19(15)21(18)20(16)17/h4,6-13H,2-3,5,14H2,1H3

InChIKey

VSWBPUDGAWYALA-UHFFFAOYSA-N

Compound name

1-[4-[fluoro(methyl)phosphoryl]oxybutyl]pyrene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 13
Patents: 354.1185 Da
Monoisotopic Mass: 5.7
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]+	355.12578	189.7
[M+Na]+	377.10772	197.7
[M-H]-	353.11122	191.8
[M+NH4]+	372.15232	206.5
[M+K]+	393.08166	191.9
[M+H-H2O]+	337.11576	177.7
[M+HCOO]-	399.11670	211.7
[M+CH3COO]-	413.13235	219.4
[M+Na-2H]-	375.09317	194.3
[M]+	354.11795	195.5
[M]-	354.11905	195.5

Literature stripe

literature stripe

Patent stripe

patents stripe