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
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]+ 391.05138 187.5
[M+Na]+ 413.03332 196.6
[M-H]- 389.03682 192.9
[M+NH4]+ 408.07792 195.7
[M+K]+ 429.00726 184.4
[M+H-H2O]+ 373.04136 183.4
[M+HCOO]- 435.04230 196.3
[M+CH3COO]- 449.05795 203.1
[M+Na-2H]- 411.01877 192.0
[M]+ 390.04355 189.6
[M]- 390.04465 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.