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
2
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 185.1
[M+Na]+ 397.03842 195.0
[M-H]- 373.04192 191.8
[M+NH4]+ 392.08302 194.7
[M+K]+ 413.01236 182.9
[M+H-H2O]+ 357.04646 180.7
[M+HCOO]- 419.04740 195.1
[M+CH3COO]- 433.06305 203.5
[M+Na-2H]- 395.02387 189.4
[M]+ 374.04865 187.6
[M]- 374.04975 187.6
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.