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)-2-pyridinyl]-1-oxidopyridin-1-ium-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
2
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]+ 391.051376 187.5
[M+Na]+ 413.033318 196.6
[M-H]- 389.036824 192.9
[M+NH4]+ 408.077923 195.7
[M+K]+ 429.007258 184.4
[M+H-H2O]+ 373.041360 183.4
[M+HCOO]- 435.042301 196.3
[M+CH3COO]- 449.057951 203.1
[M+Na-2H]- 411.018766 192.0
[M]+ 390.04355142 189.6
[M]- 390.04464858 189.6
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.