CID 511934

Schembl10833920

Structural Information

Molecular Formula

C₁₉H₁₅NO₄S

SMILES

CS(=O)(=O)C1=C(N=CC=C1)OC2=CC=C(C=C2)C(=O)C3=CC=CC=C3

InChI

InChI=1S/C19H15NO4S/c1-25(22,23)17-8-5-13-20-19(17)24-16-11-9-15(10-12-16)18(21)14-6-3-2-4-7-14/h2-13H,1H3

InChIKey

JJHPKHKGLBVBJZ-UHFFFAOYSA-N

Compound name

[4-(3-methylsulfonylpyridin-2-yl)oxyphenyl]-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 353.07217 Da
Monoisotopic Mass: 3.3
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]+	354.07945	180.9
[M+Na]+	376.06139	189.0
[M-H]-	352.06489	189.6
[M+NH4]+	371.10599	192.1
[M+K]+	392.03533	183.9
[M+H-H2O]+	336.06943	171.5
[M+HCOO]-	398.07037	197.3
[M+CH3COO]-	412.08602	208.8
[M+Na-2H]-	374.04684	184.6
[M]+	353.07162	184.7
[M]-	353.07272	184.7

Literature stripe

literature stripe

Patent stripe

patents stripe