CID 3042553

Brn 0527093

Structural Information

Molecular Formula

C₁₃H₁₁O₂PS

SMILES

COP1(=S)C2=CC=CC=C2C3=CC=CC=C3O1

InChI

InChI=1S/C13H11O2PS/c1-14-16(17)13-9-5-3-7-11(13)10-6-2-4-8-12(10)15-16/h2-9H,1H3

InChIKey

VTMZSTARPFIMGX-UHFFFAOYSA-N

Compound name

6-methoxy-6-sulfanylidenebenzo[c][2,1]benzoxaphosphinine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 262.02173 Da
Monoisotopic Mass: 4.3
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]+	263.02901	150.8
[M+Na]+	285.01095	160.9
[M-H]-	261.01445	156.2
[M+NH4]+	280.05555	171.6
[M+K]+	300.98489	158.1
[M+H-H2O]+	245.01899	142.2
[M+HCOO]-	307.01993	172.5
[M+CH3COO]-	321.03558	164.1
[M+Na-2H]-	282.99640	156.2
[M]+	262.02118	155.2
[M]-	262.02228	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe