CID 3055234

Picolinic acid, 5-(o-chlorophenoxy)-, 5-indanyl ester

Structural Information

Molecular Formula
C21H16ClNO3
SMILES
C1CC2=C(C1)C=C(C=C2)OC(=O)C3=NC=C(C=C3)OC4=CC=CC=C4Cl
InChI
InChI=1S/C21H16ClNO3/c22-18-6-1-2-7-20(18)25-17-10-11-19(23-13-17)21(24)26-16-9-8-14-4-3-5-15(14)12-16/h1-2,6-13H,3-5H2
InChIKey
URRQZYKGIGMWJL-UHFFFAOYSA-N
Compound name
2,3-dihydro-1H-inden-5-yl 5-(2-chlorophenoxy)pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.08188 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.089156 185.0
[M+Na]+ 388.071098 193.3
[M-H]- 364.074604 194.2
[M+NH4]+ 383.115703 199.0
[M+K]+ 404.045038 186.9
[M+H-H2O]+ 348.079140 175.6
[M+HCOO]- 410.080081 201.1
[M+CH3COO]- 424.095731 195.7
[M+Na-2H]- 386.056546 186.9
[M]+ 365.08133142 188.7
[M]- 365.08242858 188.7
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.