CID 469185

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

Structural Information

Molecular Formula
C17H21NOS
SMILES
CCC1=CC(=C(N=C1C)SC)COCC2=CC=CC=C2
InChI
InChI=1S/C17H21NOS/c1-4-15-10-16(17(20-3)18-13(15)2)12-19-11-14-8-6-5-7-9-14/h5-10H,4,11-12H2,1-3H3
InChIKey
AMLKPXIMRVAYSL-UHFFFAOYSA-N
Compound name
3-ethyl-2-methyl-6-methylsulfanyl-5-(phenylmethoxymethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.1344 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.14168 166.3
[M+Na]+ 310.12362 174.7
[M-H]- 286.12712 171.9
[M+NH4]+ 305.16822 181.8
[M+K]+ 326.09756 169.5
[M+H-H2O]+ 270.13166 158.0
[M+HCOO]- 332.13260 183.5
[M+CH3COO]- 346.14825 202.7
[M+Na-2H]- 308.10907 167.7
[M]+ 287.13385 171.7
[M]- 287.13495 171.7
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.