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]+	260.037576	154.9
[M+Na]+	282.019518	161.2
[M-H]-	258.023024	161.7
[M+NH4]+	277.064123	170.8
[M+K]+	297.993458	153.2
[M+H-H2O]+	242.027560	151.9
[M+HCOO]-	304.028501	174.8
[M+CH3COO]-	318.044151	186.6
[M+Na-2H]-	280.004966	159.7
[M]+	259.02975142	154.5
[M]-	259.03084858	154.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.