CID 501203

3-methyl-1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium

Structural Information

Molecular Formula
C14H15NOS
SMILES
CC1=C([N+](=CC=C1)[O-])SC(C)C2=CC=CC=C2
InChI
InChI=1S/C14H15NOS/c1-11-7-6-10-15(16)14(11)17-12(2)13-8-4-3-5-9-13/h3-10,12H,1-2H3
InChIKey
PKRSVVSNTGRMKB-UHFFFAOYSA-N
Compound name
3-methyl-1-oxido-2-(1-phenylethylsulfanyl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.08743 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.09471 152.9
[M+Na]+ 268.07665 160.3
[M-H]- 244.08015 157.3
[M+NH4]+ 263.12125 168.5
[M+K]+ 284.05059 150.9
[M+H-H2O]+ 228.08469 150.1
[M+HCOO]- 290.08563 169.1
[M+CH3COO]- 304.10128 184.0
[M+Na-2H]- 266.06210 156.6
[M]+ 245.08688 152.0
[M]- 245.08798 152.0
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.