CID 514284

494799-49-4

Structural Information

Molecular Formula
C19H17NO3
SMILES
C1CCC(C1)C2=C(OC3=C2C=CC(=C3)C(=O)O)C4=CC=CC=N4
InChI
InChI=1S/C19H17NO3/c21-19(22)13-8-9-14-16(11-13)23-18(15-7-3-4-10-20-15)17(14)12-5-1-2-6-12/h3-4,7-12H,1-2,5-6H2,(H,21,22)
InChIKey
HOUZXBDALAPYIH-UHFFFAOYSA-N
Compound name
3-cyclopentyl-2-pyridin-2-yl-1-benzofuran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

307.12085 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.12813 169.5
[M+Na]+ 330.11007 177.5
[M-H]- 306.11357 179.1
[M+NH4]+ 325.15467 185.2
[M+K]+ 346.08401 173.6
[M+H-H2O]+ 290.11811 162.2
[M+HCOO]- 352.11905 189.5
[M+CH3COO]- 366.13470 181.4
[M+Na-2H]- 328.09552 170.5
[M]+ 307.12030 170.2
[M]- 307.12140 170.2
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