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]+ 346.120436 181.4
[M+Na]+ 368.102378 188.5
[M-H]- 344.105884 186.9
[M+NH4]+ 363.146983 196.7
[M+K]+ 384.076318 182.8
[M+H-H2O]+ 328.110420 173.1
[M+HCOO]- 390.111361 197.0
[M+CH3COO]- 404.127011 208.7
[M+Na-2H]- 366.087826 183.0
[M]+ 345.11261142 186.5
[M]- 345.11370858 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.