CID 3055230

Picolinic acid, 5-(4-chlorobutoxy)-, 5-indanyl ester

Structural Information

Molecular Formula
C19H20ClNO3
SMILES
C1CC2=C(C1)C=C(C=C2)OC(=O)C3=NC=C(C=C3)OCCCCCl
InChI
InChI=1S/C19H20ClNO3/c20-10-1-2-11-23-17-8-9-18(21-13-17)19(22)24-16-7-6-14-4-3-5-15(14)12-16/h6-9,12-13H,1-5,10-11H2
InChIKey
SOHXCFMYNTWRCV-UHFFFAOYSA-N
Compound name
2,3-dihydro-1H-inden-5-yl 5-(4-chlorobutoxy)pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.11316 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12044 181.4
[M+Na]+ 368.10238 188.5
[M-H]- 344.10588 186.9
[M+NH4]+ 363.14698 196.7
[M+K]+ 384.07632 182.8
[M+H-H2O]+ 328.11042 173.1
[M+HCOO]- 390.11136 197.0
[M+CH3COO]- 404.12701 208.7
[M+Na-2H]- 366.08783 183.0
[M]+ 345.11261 186.5
[M]- 345.11371 186.5
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.