CID 3053474

3-[(methylsulfanyl)methyl]pyridine

Structural Information

Molecular Formula
C7H9NS
SMILES
CSCC1=CN=CC=C1
InChI
InChI=1S/C7H9NS/c1-9-6-7-3-2-4-8-5-7/h2-5H,6H2,1H3
InChIKey
DMBKVOYJOGETRJ-UHFFFAOYSA-N
Compound name
3-(methylsulfanylmethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

58
Patents

139.04558 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.05286 124.6
[M+Na]+ 162.03480 133.4
[M-H]- 138.03830 127.3
[M+NH4]+ 157.07940 145.8
[M+K]+ 178.00874 131.1
[M+H-H2O]+ 122.04284 118.7
[M+HCOO]- 184.04378 143.4
[M+CH3COO]- 198.05943 172.0
[M+Na-2H]- 160.02025 130.5
[M]+ 139.04503 126.5
[M]- 139.04613 126.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe