CID 3065598

108445-80-3

Structural Information

Molecular Formula
C22H22FN3O3
SMILES
CC1CN2C(=CC(=NC3=CC(=CC=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)24-15-7-5-6-14(23)8-15/h5-11,13H,12H2,1-4H3
InChIKey
VPHJTDKQJLOKHB-UHFFFAOYSA-N
Compound name
2-(3-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17180 197.1
[M+Na]+ 418.15374 208.6
[M-H]- 394.15724 203.7
[M+NH4]+ 413.19834 208.6
[M+K]+ 434.12768 202.5
[M+H-H2O]+ 378.16178 184.6
[M+HCOO]- 440.16272 215.7
[M+CH3COO]- 454.17837 231.1
[M+Na-2H]- 416.13919 200.1
[M]+ 395.16397 201.5
[M]- 395.16507 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe