CID 279561

Mls002920051

Structural Information

Molecular Formula

C₁₅H₁₄O₃S

SMILES

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

InChI

InChI=1S/C15H14O3S/c16-15(14-9-5-2-6-10-14)12-19(17,18)11-13-7-3-1-4-8-13/h1-10H,11-12H2

InChIKey

BLPXWHLBRZPMDC-UHFFFAOYSA-N

Compound name

2-benzylsulfonyl-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 26
Patents: 274.06638 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]+	275.073656	160.9
[M+Na]+	297.055598	168.0
[M-H]-	273.059104	167.5
[M+NH4]+	292.100203	176.9
[M+K]+	313.029538	163.7
[M+H-H2O]+	257.063640	153.7
[M+HCOO]-	319.064581	178.5
[M+CH3COO]-	333.080231	193.7
[M+Na-2H]-	295.041046	165.0
[M]+	274.06583142	163.5
[M]-	274.06692858	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe