CID 117052

Pyridinium, 1-(2-hydroxyethyl)-4-(phenylthio)-, bromide

Structural Information

Molecular Formula
C13H14NOS
SMILES
C1=CC=C(C=C1)SC2=CC=[N+](C=C2)CCO
InChI
InChI=1S/C13H14NOS/c15-11-10-14-8-6-13(7-9-14)16-12-4-2-1-3-5-12/h1-9,15H,10-11H2/q+1
InChIKey
XAFBXCMMXQVCGH-UHFFFAOYSA-N
Compound name
2-(4-phenylsulfanylpyridin-1-ium-1-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0796 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08688 150.0
[M+Na]+ 255.06882 157.7
[M-H]- 231.07232 154.5
[M+NH4]+ 250.11342 166.2
[M+K]+ 271.04276 147.1
[M+H-H2O]+ 215.07686 145.3
[M+HCOO]- 277.07780 166.9
[M+CH3COO]- 291.09345 179.5
[M+Na-2H]- 253.05427 156.6
[M]+ 232.07905 149.9
[M]- 232.08015 150.0
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.