CID 501236

2-benzylsulfanyl-3-butoxy-pyridine

Structural Information

Molecular Formula
C16H19NOS
SMILES
CCCCOC1=C(N=CC=C1)SCC2=CC=CC=C2
InChI
InChI=1S/C16H19NOS/c1-2-3-12-18-15-10-7-11-17-16(15)19-13-14-8-5-4-6-9-14/h4-11H,2-3,12-13H2,1H3
InChIKey
WSLHEGKCCXEWIA-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-butoxypyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.11874 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12602 162.2
[M+Na]+ 296.10796 169.3
[M-H]- 272.11146 167.1
[M+NH4]+ 291.15256 177.6
[M+K]+ 312.08190 164.3
[M+H-H2O]+ 256.11600 153.7
[M+HCOO]- 318.11694 179.8
[M+CH3COO]- 332.13259 197.5
[M+Na-2H]- 294.09341 165.4
[M]+ 273.11819 166.4
[M]- 273.11929 166.4
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.