CID 3065600

108445-81-4

Structural Information

Molecular Formula

C₂₂H₂₂FN₃O₃

SMILES

CC1CN2C(=CC(=NC3=CC=C(C=C3)F)N(C2=O)C)C4=CC(=C(C=C14)OC)OC

InChI

InChI=1S/C22H22FN3O3/c1-13-12-26-18(17-10-20(29-4)19(28-3)9-16(13)17)11-21(25(2)22(26)27)24-15-7-5-14(23)6-8-15/h5-11,13H,12H2,1-4H3

InChIKey

BVHPVAHRNNWANM-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)imino-9,10-dimethoxy-3,7-dimethyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 395.16452 Da
Monoisotopic Mass: 3.3
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]+	396.171796	197.1
[M+Na]+	418.153738	208.6
[M-H]-	394.157244	203.7
[M+NH4]+	413.198343	208.6
[M+K]+	434.127678	202.5
[M+H-H2O]+	378.161780	184.6
[M+HCOO]-	440.162721	215.7
[M+CH3COO]-	454.178371	231.1
[M+Na-2H]-	416.139186	200.1
[M]+	395.16397142	201.5
[M]-	395.16506858	201.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe