CID 511935

Schembl10834034

Structural Information

Molecular Formula
C20H17NO4S
SMILES
CCS(=O)(=O)C1=C(N=CC=C1)OC2=CC=C(C=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H17NO4S/c1-2-26(23,24)18-9-6-14-21-20(18)25-17-12-10-16(11-13-17)19(22)15-7-4-3-5-8-15/h3-14H,2H2,1H3
InChIKey
WCRQZOMXGKQHRK-UHFFFAOYSA-N
Compound name
[4-(3-ethylsulfonylpyridin-2-yl)oxyphenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

367.08783 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09511 185.3
[M+Na]+ 390.07705 192.9
[M-H]- 366.08055 193.8
[M+NH4]+ 385.12165 195.9
[M+K]+ 406.05099 187.6
[M+H-H2O]+ 350.08509 175.6
[M+HCOO]- 412.08603 201.3
[M+CH3COO]- 426.10168 211.7
[M+Na-2H]- 388.06250 188.5
[M]+ 367.08728 189.4
[M]- 367.08838 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe