CID 344192

7467-51-8

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₃S

SMILES

CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H12N2O3S/c1-10(17)15-11-2-6-13(7-3-11)20-14-8-4-12(5-9-14)16(18)19/h2-9H,1H3,(H,15,17)

InChIKey

FTFRYWLQWIWPTQ-UHFFFAOYSA-N

Compound name

N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 288.05685 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]+	289.064126	161.8
[M+Na]+	311.046068	167.4
[M-H]-	287.049574	168.5
[M+NH4]+	306.090673	176.3
[M+K]+	327.020008	159.0
[M+H-H2O]+	271.054110	158.3
[M+HCOO]-	333.055051	182.2
[M+CH3COO]-	347.070701	195.4
[M+Na-2H]-	309.031516	166.2
[M]+	288.05630142	161.3
[M]-	288.05739858	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe