CID 18408

S-phenyl p-nitrothiobenzoate

Structural Information

Molecular Formula

C₁₃H₉NO₃S

SMILES

C1=CC=C(C=C1)SC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H9NO3S/c15-13(18-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(16)17/h1-9H

InChIKey

OJZKFJGPRODCAB-UHFFFAOYSA-N

Compound name

S-phenyl 4-nitrobenzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 259.0303 Da
Monoisotopic Mass: 3.7
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]+	260.03758	151.6
[M+Na]+	282.01952	166.2
[M+NH4]+	277.06412	160.5
[M+K]+	297.99346	159.8
[M-H]-	258.02302	157.4
[M+Na-2H]-	280.00497	160.7
[M]+	259.02975	155.7
[M]-	259.03085	155.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.