CID 510453

Ly343814

Structural Information

Molecular Formula
C15H17NO3
SMILES
CCCCN1C(=O)C(C2=CC=CC=C2C1=O)C(=O)C
InChI
InChI=1S/C15H17NO3/c1-3-4-9-16-14(18)12-8-6-5-7-11(12)13(10(2)17)15(16)19/h5-8,13H,3-4,9H2,1-2H3
InChIKey
VMOMNJBNGBRCCU-UHFFFAOYSA-N
Compound name
4-acetyl-2-butyl-4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.12085 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.12813 157.4
[M+Na]+ 282.11007 165.7
[M-H]- 258.11357 160.5
[M+NH4]+ 277.15467 174.4
[M+K]+ 298.08401 162.3
[M+H-H2O]+ 242.11811 150.4
[M+HCOO]- 304.11905 175.8
[M+CH3COO]- 318.13470 199.4
[M+Na-2H]- 280.09552 159.9
[M]+ 259.12030 159.0
[M]- 259.12140 159.0
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.