CID 640916

2-(phenylsulfonyl)benzaldehyde

Structural Information

Molecular Formula

C₁₃H₁₀O₃S

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2C=O

InChI

InChI=1S/C13H10O3S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-10H

InChIKey

CWKMIEALBOKDCD-UHFFFAOYSA-N

Compound name

2-(benzenesulfonyl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 98
Patents: 246.03506 Da
Monoisotopic Mass: 2.2
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]+	247.04234	151.5
[M+Na]+	269.02428	160.8
[M-H]-	245.02778	158.9
[M+NH4]+	264.06888	169.2
[M+K]+	284.99822	156.5
[M+H-H2O]+	229.03232	144.8
[M+HCOO]-	291.03326	170.9
[M+CH3COO]-	305.04891	188.0
[M+Na-2H]-	267.00973	157.1
[M]+	246.03451	154.5
[M]-	246.03561	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe