CID 2386894

750607-56-8

Structural Information

Molecular Formula
C17H13ClN2O3
SMILES
CCO/C=C/1\C2=CC=CC=C2C(=O)N(C1=O)C3=NC=C(C=C3)Cl
InChI
InChI=1S/C17H13ClN2O3/c1-2-23-10-14-12-5-3-4-6-13(12)16(21)20(17(14)22)15-8-7-11(18)9-19-15/h3-10H,2H2,1H3/b14-10+
InChIKey
ZCCFSTBCKQVDKX-GXDHUFHOSA-N
Compound name
(4E)-2-(5-chloropyridin-2-yl)-4-(ethoxymethylidene)isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

328.06146 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06874 173.8
[M+Na]+ 351.05068 184.3
[M-H]- 327.05418 178.7
[M+NH4]+ 346.09528 187.1
[M+K]+ 367.02462 177.6
[M+H-H2O]+ 311.05872 164.6
[M+HCOO]- 373.05966 187.7
[M+CH3COO]- 387.07531 207.5
[M+Na-2H]- 349.03613 177.2
[M]+ 328.06091 176.8
[M]- 328.06201 176.8
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

No patent data available for this compound.