CID 62040865

1-[(2-nitrophenyl)sulfanyl]butan-2-one

Structural Information

Molecular Formula

C₁₀H₁₁NO₃S

SMILES

CCC(=O)CSC1=CC=CC=C1[N+](=O)[O-]

InChI

InChI=1S/C10H11NO3S/c1-2-8(12)7-15-10-6-4-3-5-9(10)11(13)14/h3-6H,2,7H2,1H3

InChIKey

BHAQSZZVPXHYPI-UHFFFAOYSA-N

Compound name

1-(2-nitrophenyl)sulfanylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 225.04596 Da
Monoisotopic Mass: 2.5
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]+	226.05324	145.2
[M+Na]+	248.03518	157.4
[M+NH4]+	243.07978	153.4
[M+K]+	264.00912	152.2
[M-H]-	224.03868	148.2
[M+Na-2H]-	246.02063	150.7
[M]+	225.04541	148.1
[M]-	225.04651	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe