CID 511925

Schembl10833981

Structural Information

Molecular Formula
C25H19NO4S
SMILES
C1=CC=C(C=C1)CS(=O)(=O)C2=CN=C(C=C2)OC3=CC=C(C=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C25H19NO4S/c27-25(20-9-5-2-6-10-20)21-11-13-22(14-12-21)30-24-16-15-23(17-26-24)31(28,29)18-19-7-3-1-4-8-19/h1-17H,18H2
InChIKey
WZAWCBIEFOSNOH-UHFFFAOYSA-N
Compound name
[4-(5-benzylsulfonylpyridin-2-yl)oxyphenyl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

429.1035 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.11078 202.9
[M+Na]+ 452.09272 209.4
[M-H]- 428.09622 213.8
[M+NH4]+ 447.13732 210.1
[M+K]+ 468.06666 202.9
[M+H-H2O]+ 412.10076 191.5
[M+HCOO]- 474.10170 218.3
[M+CH3COO]- 488.11735 211.5
[M+Na-2H]- 450.07817 206.0
[M]+ 429.10295 205.6
[M]- 429.10405 205.6
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