CID 386462

Nsc635108

Structural Information

Molecular Formula

C₁₄H₁₃P

SMILES

C1=CC=C(C=C1)P2C3C=CC=CC2C=C3

InChI

InChI=1S/C14H13P/c1-2-6-12(7-3-1)15-13-8-4-5-9-14(15)11-10-13/h1-11,13-14H

InChIKey

VMJOBMHRAPELBO-UHFFFAOYSA-N

Compound name

9-phenyl-9-phosphabicyclo[4.2.1]nona-2,4,7-triene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 212.07549 Da
Monoisotopic Mass: 3.1
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]+	213.08277	147.9
[M+Na]+	235.06471	154.3
[M-H]-	211.06821	154.2
[M+NH4]+	230.10931	169.1
[M+K]+	251.03865	153.1
[M+H-H2O]+	195.07275	141.6
[M+HCOO]-	257.07369	175.2
[M+CH3COO]-	271.08934	160.7
[M+Na-2H]-	233.05016	150.8
[M]+	212.07494	145.5
[M]-	212.07604	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe