CID 451424

7-butyloxy-1-cyano-5,8-dihydroisoquinoline-5,8-dione

Structural Information

Molecular Formula
C14H12N2O3
SMILES
CCCCOC1=CC(=O)C2=C(C1=O)C(=NC=C2)C#N
InChI
InChI=1S/C14H12N2O3/c1-2-3-6-19-12-7-11(17)9-4-5-16-10(8-15)13(9)14(12)18/h4-5,7H,2-3,6H2,1H3
InChIKey
UOTJKEJUBMASCI-UHFFFAOYSA-N
Compound name
7-butoxy-5,8-dioxoisoquinoline-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

256.08478 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.09206 154.9
[M+Na]+ 279.07400 166.5
[M-H]- 255.07750 157.6
[M+NH4]+ 274.11860 170.2
[M+K]+ 295.04794 161.4
[M+H-H2O]+ 239.08204 141.4
[M+HCOO]- 301.08298 172.4
[M+CH3COO]- 315.09863 207.8
[M+Na-2H]- 277.05945 159.6
[M]+ 256.08423 153.2
[M]- 256.08533 153.2
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

No patent data available for this compound.