CID 57525218

Isoquinoline derivative 3

Structural Information

Molecular Formula
C22H20F3N3O2
SMILES
CC1=C2C(=CC=C1)C(=NC=C2C(=O)N3CCOCC3)NC4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C22H20F3N3O2/c1-14-4-2-7-17-19(14)18(21(29)28-8-10-30-11-9-28)13-26-20(17)27-16-6-3-5-15(12-16)22(23,24)25/h2-7,12-13H,8-11H2,1H3,(H,26,27)
InChIKey
GPXLPNZECOPGPJ-UHFFFAOYSA-N
Compound name
[5-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-4-yl]-morpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

415.15076 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15804 200.4
[M+Na]+ 438.13998 206.6
[M-H]- 414.14348 204.2
[M+NH4]+ 433.18458 206.6
[M+K]+ 454.11392 200.8
[M+H-H2O]+ 398.14802 186.2
[M+HCOO]- 460.14896 210.6
[M+CH3COO]- 474.16461 207.1
[M+Na-2H]- 436.12543 202.6
[M]+ 415.15021 194.1
[M]- 415.15131 194.1
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