CID 3055236

5-indanyl 5-butoxypicolinate

Structural Information

Molecular Formula
C19H21NO3
SMILES
CCCCOC1=CN=C(C=C1)C(=O)OC2=CC3=C(CCC3)C=C2
InChI
InChI=1S/C19H21NO3/c1-2-3-11-22-17-9-10-18(20-13-17)19(21)23-16-8-7-14-5-4-6-15(14)12-16/h7-10,12-13H,2-6,11H2,1H3
InChIKey
LIFCWPVHMDYZHU-UHFFFAOYSA-N
Compound name
2,3-dihydro-1H-inden-5-yl 5-butoxypyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

311.15213 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15941 174.5
[M+Na]+ 334.14135 187.3
[M+NH4]+ 329.18595 182.3
[M+K]+ 350.11529 181.3
[M-H]- 310.14485 177.8
[M+Na-2H]- 332.12680 180.8
[M]+ 311.15158 177.2
[M]- 311.15268 177.2
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

patents stripe