CID 44266508

325855-74-1

Structural Information

Molecular Formula
C18H15ClN2O3S
SMILES
CC1=[N+](C=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C)[O-]
InChI
InChI=1S/C18H15ClN2O3S/c1-12-3-4-14(11-21(12)22)18-17(9-15(19)10-20-18)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3
InChIKey
KMLFAHIIJSUUPX-UHFFFAOYSA-N
Compound name
5-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-yl)-3-(4-methylsulfonylphenyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.0492 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.05648 183.3
[M+Na]+ 397.03842 202.5
[M+NH4]+ 392.08302 191.2
[M+K]+ 413.01236 194.1
[M-H]- 373.04192 189.4
[M+Na-2H]- 395.02387 193.5
[M]+ 374.04865 188.8
[M]- 374.04975 188.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.