CID 25113764

Byk204165

Structural Information

Molecular Formula
C15H12N2O2
SMILES
CN1C=CC=C1/C=C\2/C3=CC=CC=C3C(=O)NC2=O
InChI
InChI=1S/C15H12N2O2/c1-17-8-4-5-10(17)9-13-11-6-2-3-7-12(11)14(18)16-15(13)19/h2-9H,1H3,(H,16,18,19)/b13-9-
InChIKey
BTYSIDSTHDDAJW-LCYFTJDESA-N
Compound name
(4Z)-4-[(1-methylpyrrol-2-yl)methylidene]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

69
Patents

252.08987 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.097146 157.2
[M+Na]+ 275.079088 166.8
[M-H]- 251.082594 161.3
[M+NH4]+ 270.123693 173.9
[M+K]+ 291.053028 160.5
[M+H-H2O]+ 235.087130 149.3
[M+HCOO]- 297.088071 175.8
[M+CH3COO]- 311.103721 168.9
[M+Na-2H]- 273.064536 159.6
[M]+ 252.08932142 154.7
[M]- 252.09041858 154.7
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