CID 3065604

108445-83-6

Structural Information

Molecular Formula
C22H21F2N3O3
SMILES
CC1CN2C(=CC(=NC3=C(C=CC=C3F)F)N(C2=O)C)C4=CC(=C(C=C14)OC)OC
InChI
InChI=1S/C22H21F2N3O3/c1-12-11-27-17(14-9-19(30-4)18(29-3)8-13(12)14)10-20(26(2)22(27)28)25-21-15(23)6-5-7-16(21)24/h5-10,12H,11H2,1-4H3
InChIKey
OTBUOAHNEJWPQX-UHFFFAOYSA-N
Compound name
2-(2,6-difluorophenyl)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

0
Patents

413.1551 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.16238 201.5
[M+Na]+ 436.14432 213.9
[M-H]- 412.14782 207.0
[M+NH4]+ 431.18892 212.4
[M+K]+ 452.11826 207.4
[M+H-H2O]+ 396.15236 188.2
[M+HCOO]- 458.15330 218.8
[M+CH3COO]- 472.16895 235.0
[M+Na-2H]- 434.12977 203.0
[M]+ 413.15455 205.2
[M]- 413.15565 205.2
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

No patent data available for this compound.