CID 57411003

Isoquinoline derivative 2

Structural Information

Molecular Formula
C21H20FN3O2
SMILES
CC1=C2C(=CC=C1)C(=NC=C2C(=O)N3CCOCC3)NC4=CC(=CC=C4)F
InChI
InChI=1S/C21H20FN3O2/c1-14-4-2-7-17-19(14)18(21(26)25-8-10-27-11-9-25)13-23-20(17)24-16-6-3-5-15(22)12-16/h2-7,12-13H,8-11H2,1H3,(H,23,24)
InChIKey
QKTNWXFWLOHPFJ-UHFFFAOYSA-N
Compound name
[1-(3-fluoroanilino)-5-methylisoquinolin-4-yl]-morpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

365.15396 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16124 188.6
[M+Na]+ 388.14318 194.6
[M-H]- 364.14668 195.0
[M+NH4]+ 383.18778 196.8
[M+K]+ 404.11712 189.4
[M+H-H2O]+ 348.15122 175.8
[M+HCOO]- 410.15216 202.9
[M+CH3COO]- 424.16781 196.8
[M+Na-2H]- 386.12863 191.6
[M]+ 365.15341 184.6
[M]- 365.15451 184.6
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