CID 96705

Nsc 87213

Structural Information

Molecular Formula

C₁₄H₁₃O₂PS

SMILES

CC1=CC2=C(C=C1)SC3=C(P2(=O)O)C=C(C=C3)C

InChI

InChI=1S/C14H13O2PS/c1-9-3-5-13-11(7-9)17(15,16)12-8-10(2)4-6-14(12)18-13/h3-8H,1-2H3,(H,15,16)

InChIKey

USFVUQLEAMXHAQ-UHFFFAOYSA-N

Compound name

10-hydroxy-2,8-dimethylbenzo[b][1,4]benzothiaphosphinine 10-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 276.03738 Da
Monoisotopic Mass: 2.9
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]+	277.044656	154.2
[M+Na]+	299.026598	164.7
[M-H]-	275.030104	157.9
[M+NH4]+	294.071203	175.4
[M+K]+	315.000538	159.9
[M+H-H2O]+	259.034640	146.2
[M+HCOO]-	321.035581	174.6
[M+CH3COO]-	335.051231	197.5
[M+Na-2H]-	297.012046	157.0
[M]+	276.03683142	157.5
[M]-	276.03792858	157.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.