CID 501235

2-benzylsulfanyl-3-ethoxy-pyridine

Structural Information

Molecular Formula
C14H15NOS
SMILES
CCOC1=C(N=CC=C1)SCC2=CC=CC=C2
InChI
InChI=1S/C14H15NOS/c1-2-16-13-9-6-10-15-14(13)17-11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKey
OAROHYOVQFCXKS-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-ethoxypyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.08743 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.09471 153.3
[M+Na]+ 268.07665 161.4
[M-H]- 244.08015 158.7
[M+NH4]+ 263.12125 170.0
[M+K]+ 284.05059 156.8
[M+H-H2O]+ 228.08469 145.3
[M+HCOO]- 290.08563 171.7
[M+CH3COO]- 304.10128 191.6
[M+Na-2H]- 266.06210 157.6
[M]+ 245.08688 156.9
[M]- 245.08798 156.9
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.