CID 76949

3406-03-9

Structural Information

Molecular Formula

C₁₄H₁₂O₃S

SMILES

C1=CC=C(C=C1)C(=O)CS(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H12O3S/c15-14(12-7-3-1-4-8-12)11-18(16,17)13-9-5-2-6-10-13/h1-10H,11H2

InChIKey

DREVPGKOIZVPQV-UHFFFAOYSA-N

Compound name

2-(benzenesulfonyl)-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 1244
Patents: 260.05072 Da
Monoisotopic Mass: 2.6
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]+	261.057996	156.3
[M+Na]+	283.039938	164.0
[M-H]-	259.043444	163.2
[M+NH4]+	278.084543	173.0
[M+K]+	299.013878	159.9
[M+H-H2O]+	243.047980	149.4
[M+HCOO]-	305.048921	174.3
[M+CH3COO]-	319.064571	190.7
[M+Na-2H]-	281.025386	161.0
[M]+	260.05017142	158.7
[M]-	260.05126858	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe