CID 511924

Schembl10834120

Structural Information

Molecular Formula
C21H19NO4S
SMILES
CC(C)S(=O)(=O)C1=CN=C(C=C1)OC2=CC=C(C=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H19NO4S/c1-15(2)27(24,25)19-12-13-20(22-14-19)26-18-10-8-17(9-11-18)21(23)16-6-4-3-5-7-16/h3-15H,1-2H3
InChIKey
LOJGTRMOVUVEOD-UHFFFAOYSA-N
Compound name
phenyl-[4-(5-propan-2-ylsulfonylpyridin-2-yl)oxyphenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

381.1035 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11078 188.7
[M+Na]+ 404.09272 195.4
[M-H]- 380.09622 197.1
[M+NH4]+ 399.13732 198.6
[M+K]+ 420.06666 190.6
[M+H-H2O]+ 364.10076 179.0
[M+HCOO]- 426.10170 203.4
[M+CH3COO]- 440.11735 215.5
[M+Na-2H]- 402.07817 190.5
[M]+ 381.10295 192.6
[M]- 381.10405 192.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.