CID 3040626

52693-58-0

Structural Information

Molecular Formula
C7H10NS
SMILES
C[N+]1=CC=C(C=C1)SC
InChI
InChI=1S/C7H10NS/c1-8-5-3-7(9-2)4-6-8/h3-6H,1-2H3/q+1
InChIKey
JAHQEGCTTXFSEO-UHFFFAOYSA-N
Compound name
1-methyl-4-methylsulfanylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

140.05339 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.06067 123.4
[M+Na]+ 163.04261 133.0
[M-H]- 139.04611 126.9
[M+NH4]+ 158.08721 144.6
[M+K]+ 179.01655 125.3
[M+H-H2O]+ 123.05065 120.5
[M+HCOO]- 185.05159 142.0
[M+CH3COO]- 199.06724 166.6
[M+Na-2H]- 161.02806 130.9
[M]+ 140.05284 124.3
[M]- 140.05394 124.3
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