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)pyridin-2-yl]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]+ 389.03572 184.9
[M+Na]+ 411.01766 195.1
[M-H]- 387.02116 191.8
[M+NH4]+ 406.06226 194.1
[M+K]+ 426.99160 188.1
[M+H-H2O]+ 371.02570 176.3
[M+HCOO]- 433.02664 194.2
[M+CH3COO]- 447.04229 212.3
[M+Na-2H]- 409.00311 187.3
[M]+ 388.02789 190.1
[M]- 388.02899 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.