CID 4678720

75535-96-5

Structural Information

Molecular Formula

C₁₄H₁₃ClN₂O₃

SMILES

COC1=C(C=C2C(=C1)CCN3C2=CC(=NC3=O)Cl)OC

InChI

InChI=1S/C14H13ClN2O3/c1-19-11-5-8-3-4-17-10(7-13(15)16-14(17)18)9(8)6-12(11)20-2/h5-7H,3-4H2,1-2H3

InChIKey

BIJWXQNMLKVZJM-UHFFFAOYSA-N

Compound name

2-chloro-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 292.06146 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.068736	161.7
[M+Na]+	315.050678	174.0
[M-H]-	291.054184	165.0
[M+NH4]+	310.095283	178.1
[M+K]+	331.024618	168.9
[M+H-H2O]+	275.058720	153.9
[M+HCOO]-	337.059661	176.1
[M+CH3COO]-	351.075311	174.1
[M+Na-2H]-	313.036126	168.5
[M]+	292.06091142	168.0
[M]-	292.06200858	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe