CID 461150

Buchapine

Structural Information

Molecular Formula
C19H23NO2
SMILES
CC(=CCC1(C(=O)C2=CC=CC=C2NC1=O)C(C)(C)C=C)C
InChI
InChI=1S/C19H23NO2/c1-6-18(4,5)19(12-11-13(2)3)16(21)14-9-7-8-10-15(14)20-17(19)22/h6-11H,1,12H2,2-5H3,(H,20,22)
InChIKey
LAXFAGHIJVQGNK-UHFFFAOYSA-N
Compound name
3-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)-1H-quinoline-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

297.17288 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.18016 171.4
[M+Na]+ 320.16210 178.5
[M-H]- 296.16560 172.7
[M+NH4]+ 315.20670 188.0
[M+K]+ 336.13604 172.9
[M+H-H2O]+ 280.17014 165.5
[M+HCOO]- 342.17108 185.3
[M+CH3COO]- 356.18673 204.0
[M+Na-2H]- 318.14755 174.1
[M]+ 297.17233 169.8
[M]- 297.17343 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe