CID 44266451

349536-39-6

Structural Information

Molecular Formula
C18H13ClN2O4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(N=CC(=C2)Cl)C3=CN=C(C=C3)C(=O)O
InChI
InChI=1S/C18H13ClN2O4S/c1-26(24,25)14-5-2-11(3-6-14)15-8-13(19)10-21-17(15)12-4-7-16(18(22)23)20-9-12/h2-10H,1H3,(H,22,23)
InChIKey
QIHJKHCGJLIAGS-UHFFFAOYSA-N
Compound name
5-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

388.02844 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.035716 184.9
[M+Na]+ 411.017658 195.1
[M-H]- 387.021164 191.8
[M+NH4]+ 406.062263 194.1
[M+K]+ 426.991598 188.1
[M+H-H2O]+ 371.025700 176.3
[M+HCOO]- 433.026641 194.2
[M+CH3COO]- 447.042291 212.3
[M+Na-2H]- 409.003106 187.3
[M]+ 388.02789142 190.1
[M]- 388.02898858 190.1
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.