CID 487649

3-benzyloxymethyl-5-ethyl-2-methanesulfonyl-6-methyl-pyridine

Structural Information

Molecular Formula
C17H21NO3S
SMILES
CCC1=CC(=C(N=C1C)S(=O)(=O)C)COCC2=CC=CC=C2
InChI
InChI=1S/C17H21NO3S/c1-4-15-10-16(17(18-13(15)2)22(3,19)20)12-21-11-14-8-6-5-7-9-14/h5-10H,4,11-12H2,1-3H3
InChIKey
QMKJDGBUTUBKQZ-UHFFFAOYSA-N
Compound name
3-ethyl-2-methyl-6-methylsulfonyl-5-(phenylmethoxymethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.1242 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.13148 173.8
[M+Na]+ 342.11342 182.6
[M-H]- 318.11692 179.6
[M+NH4]+ 337.15802 187.7
[M+K]+ 358.08736 177.9
[M+H-H2O]+ 302.12146 165.7
[M+HCOO]- 364.12240 190.2
[M+CH3COO]- 378.13805 205.7
[M+Na-2H]- 340.09887 176.1
[M]+ 319.12365 180.1
[M]- 319.12475 180.1
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.