CID 36307

P-nitrophenylthioacetophenone

Structural Information

Molecular Formula

C₁₄H₁₁NO₃S

SMILES

C1=CC=C(C=C1)C(=O)CSC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H11NO3S/c16-14(11-4-2-1-3-5-11)10-19-13-8-6-12(7-9-13)15(17)18/h1-9H,10H2

InChIKey

MSDOBISTMBKIFE-UHFFFAOYSA-N

Compound name

2-(4-nitrophenyl)sulfanyl-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 4
Patents: 273.04596 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]+	274.05324	155.9
[M+Na]+	296.03518	170.2
[M+NH4]+	291.07978	164.6
[M+K]+	312.00912	163.6
[M-H]-	272.03868	161.6
[M+Na-2H]-	294.02063	164.8
[M]+	273.04541	160.0
[M]-	273.04651	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe