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]+ 274.126016 162.2
[M+Na]+ 296.107958 169.3
[M-H]- 272.111464 167.1
[M+NH4]+ 291.152563 177.6
[M+K]+ 312.081898 164.3
[M+H-H2O]+ 256.116000 153.7
[M+HCOO]- 318.116941 179.8
[M+CH3COO]- 332.132591 197.5
[M+Na-2H]- 294.093406 165.4
[M]+ 273.11819142 166.4
[M]- 273.11928858 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.