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

literature stripe

Patent stripe

patents stripe