CID 76677260

Schembl28465965

Structural Information

Molecular Formula
C21H23NO3
SMILES
CCC=CCC1C(CCC1=O)CC(=O)OC2=CC=CC3=C2N=CC=C3
InChI
InChI=1S/C21H23NO3/c1-2-3-4-9-17-16(11-12-18(17)23)14-20(24)25-19-10-5-7-15-8-6-13-22-21(15)19/h3-8,10,13,16-17H,2,9,11-12,14H2,1H3
InChIKey
AFOGJOMDCIQZNM-UHFFFAOYSA-N
Compound name
quinolin-8-yl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

337.1678 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 182.8
[M+Na]+ 360.15702 188.7
[M-H]- 336.16052 188.2
[M+NH4]+ 355.20162 197.6
[M+K]+ 376.13096 183.3
[M+H-H2O]+ 320.16506 174.2
[M+HCOO]- 382.16600 201.3
[M+CH3COO]- 396.18165 210.5
[M+Na-2H]- 358.14247 182.2
[M]+ 337.16725 183.9
[M]- 337.16835 183.9
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