CID 3085414

1-benzylpyridinium 3-sulfonate

Structural Information

Molecular Formula
C12H12NO3S
SMILES
C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)S(=O)(=O)O
InChI
InChI=1S/C12H11NO3S/c14-17(15,16)12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/p+1
InChIKey
BUHVHBJRTMUDGJ-UHFFFAOYSA-O
Compound name
1-benzylpyridin-1-ium-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
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 153.4
[M+Na]+ 273.04301 162.0
[M-H]- 249.04651 158.3
[M+NH4]+ 268.08761 168.5
[M+K]+ 289.01695 151.9
[M+H-H2O]+ 233.05105 148.9
[M+HCOO]- 295.05199 169.7
[M+CH3COO]- 309.06764 179.0
[M+Na-2H]- 271.02846 161.5
[M]+ 250.05324 153.7
[M]- 250.05434 153.7
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