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]+ 375.056476 185.1
[M+Na]+ 397.038418 195.0
[M-H]- 373.041924 191.8
[M+NH4]+ 392.083023 194.7
[M+K]+ 413.012358 182.9
[M+H-H2O]+ 357.046460 180.7
[M+HCOO]- 419.047401 195.1
[M+CH3COO]- 433.063051 203.5
[M+Na-2H]- 395.023866 189.4
[M]+ 374.04865142 187.6
[M]- 374.04974858 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.