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-chloro-2-pyridinyl)-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]+ 329.068736 173.8
[M+Na]+ 351.050678 184.3
[M-H]- 327.054184 178.7
[M+NH4]+ 346.095283 187.1
[M+K]+ 367.024618 177.6
[M+H-H2O]+ 311.058720 164.6
[M+HCOO]- 373.059661 187.7
[M+CH3COO]- 387.075311 207.5
[M+Na-2H]- 349.036126 177.2
[M]+ 328.06091142 176.8
[M]- 328.06200858 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.