CID 3025112

Pyridine, 3-((propylthio)methyl)-

Structural Information

Molecular Formula
C9H13NS
SMILES
CCCSCC1=CN=CC=C1
InChI
InChI=1S/C9H13NS/c1-2-6-11-8-9-4-3-5-10-7-9/h3-5,7H,2,6,8H2,1H3
InChIKey
MISHQSUTHCCEIA-UHFFFAOYSA-N
Compound name
3-(propylsulfanylmethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

167.07687 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.084146 133.6
[M+Na]+ 190.066088 141.5
[M-H]- 166.069594 135.9
[M+NH4]+ 185.110693 153.6
[M+K]+ 206.040028 138.6
[M+H-H2O]+ 150.074130 127.2
[M+HCOO]- 212.075071 151.7
[M+CH3COO]- 226.090721 178.0
[M+Na-2H]- 188.051536 138.4
[M]+ 167.07632142 136.2
[M]- 167.07741858 136.2
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

patents stripe