CID 154731560

570394-08-0

Structural Information

Molecular Formula
C18H15ClN2O4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(N=CC(=C2)Cl)C3=C[N+](=C(C=C3)CO)[O-]
InChI
InChI=1S/C18H15ClN2O4S/c1-26(24,25)16-6-3-12(4-7-16)17-8-14(19)9-20-18(17)13-2-5-15(11-22)21(23)10-13/h2-10,22H,11H2,1H3
InChIKey
SSTJTMIIIMAQMR-UHFFFAOYSA-N
Compound name
[5-[5-chloro-3-(4-methylsulfonylphenyl)pyridin-2-yl]-1-oxidopyridin-1-ium-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.0441 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05138 186.3
[M+Na]+ 413.03332 204.4
[M+NH4]+ 408.07792 193.3
[M+K]+ 429.00726 196.9
[M-H]- 389.03682 191.5
[M+Na-2H]- 411.01877 195.5
[M]+ 390.04355 191.3
[M]- 390.04465 191.3
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.