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 180.7
[M-H]- 310.14485 180.2
[M+NH4]+ 329.18595 190.3
[M+K]+ 350.11529 176.8
[M+H-H2O]+ 294.14939 165.8
[M+HCOO]- 356.15033 194.7
[M+CH3COO]- 370.16598 205.1
[M+Na-2H]- 332.12680 176.6
[M]+ 311.15158 177.4
[M]- 311.15268 177.4
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