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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.