CID 501245

2-(2,5-dimethyl-benzylsulfanyl)-3-methoxy-pyridine

Structural Information

Molecular Formula
C15H17NOS
SMILES
CC1=CC(=C(C=C1)C)CSC2=C(C=CC=N2)OC
InChI
InChI=1S/C15H17NOS/c1-11-6-7-12(2)13(9-11)10-18-15-14(17-3)5-4-8-16-15/h4-9H,10H2,1-3H3
InChIKey
JSIMAKHIOKEABP-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-methoxypyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.1031 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.11038 157.4
[M+Na]+ 282.09232 166.8
[M-H]- 258.09582 163.4
[M+NH4]+ 277.13692 174.1
[M+K]+ 298.06626 162.0
[M+H-H2O]+ 242.10036 149.6
[M+HCOO]- 304.10130 175.3
[M+CH3COO]- 318.11695 196.8
[M+Na-2H]- 280.07777 159.8
[M]+ 259.10255 162.1
[M]- 259.10365 162.1
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.