CID 16205528

1-[(sulphonatophenyl)methyl]pyridinium

Structural Information

Molecular Formula
C12H12NO3S
SMILES
C1=CC=[N+](C=C1)CC2=CC=CC=C2S(=O)(=O)O
InChI
InChI=1S/C12H11NO3S/c14-17(15,16)12-7-3-2-6-11(12)10-13-8-4-1-5-9-13/h1-9H,10H2/p+1
InChIKey
BMOXGRKKKMDDTB-UHFFFAOYSA-O
Compound name
2-(pyridin-1-ium-1-ylmethyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.05379 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.06107 149.1
[M+Na]+ 273.04301 164.8
[M+NH4]+ 268.08761 157.9
[M+K]+ 289.01695 157.5
[M-H]- 249.04651 153.3
[M+Na-2H]- 271.02846 158.8
[M]+ 250.05324 153.4
[M]- 250.05434 153.4
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.