CID 9925991

221615-75-4

Structural Information

Molecular Formula
C15H15NO3S
SMILES
CC1=NC=C(C=C1)C(=O)CC2=CC=C(C=C2)S(=O)(=O)C
InChI
InChI=1S/C15H15NO3S/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(8-5-12)20(2,18)19/h3-8,10H,9H2,1-2H3
InChIKey
YBFHILNBYXCJKD-UHFFFAOYSA-N
Compound name
1-(6-methylpyridin-3-yl)-2-(4-methylsulfonylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2878
Patents

289.07727 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08455 163.8
[M+Na]+ 312.06649 172.7
[M-H]- 288.06999 169.8
[M+NH4]+ 307.11109 178.6
[M+K]+ 328.04043 168.3
[M+H-H2O]+ 272.07453 156.2
[M+HCOO]- 334.07547 180.1
[M+CH3COO]- 348.09112 198.6
[M+Na-2H]- 310.05194 166.8
[M]+ 289.07672 167.8
[M]- 289.07782 167.8
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