CID 501234

2-benzylsulfanyl-3-methoxy-pyridine

Structural Information

Molecular Formula
C13H13NOS
SMILES
COC1=C(N=CC=C1)SCC2=CC=CC=C2
InChI
InChI=1S/C13H13NOS/c1-15-12-8-5-9-14-13(12)16-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKey
VCDRNTRFSQDZLN-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-methoxypyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.0718 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.07908 148.9
[M+Na]+ 254.06102 157.4
[M-H]- 230.06452 154.5
[M+NH4]+ 249.10562 166.1
[M+K]+ 270.03496 153.1
[M+H-H2O]+ 214.06906 141.1
[M+HCOO]- 276.07000 167.6
[M+CH3COO]- 290.08565 188.6
[M+Na-2H]- 252.04647 153.7
[M]+ 231.07125 152.1
[M]- 231.07235 152.1
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.