CID 113083

Pyridinium, 4-(phenylthio)-1-(4-sulfobutyl)-, inner salt

Structural Information

Molecular Formula
C15H18NO3S2
SMILES
C1=CC=C(C=C1)SC2=CC=[N+](C=C2)CCCCS(=O)(=O)O
InChI
InChI=1S/C15H17NO3S2/c17-21(18,19)13-5-4-10-16-11-8-15(9-12-16)20-14-6-2-1-3-7-14/h1-3,6-9,11-12H,4-5,10,13H2/p+1
InChIKey
QZNKYTVDANPFQE-UHFFFAOYSA-O
Compound name
4-(4-phenylsulfanylpyridin-1-ium-1-yl)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0728 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08008 171.1
[M+Na]+ 347.06202 178.1
[M-H]- 323.06552 174.8
[M+NH4]+ 342.10662 183.3
[M+K]+ 363.03596 165.9
[M+H-H2O]+ 307.07006 166.1
[M+HCOO]- 369.07100 181.0
[M+CH3COO]- 383.08665 192.6
[M+Na-2H]- 345.04747 176.1
[M]+ 324.07225 172.8
[M]- 324.07335 172.8
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.