CID 49802515

Schembl287651

Structural Information

Molecular Formula
C23H18ClF3N4O
SMILES
CC(C1=CC=CC2=C1C=CN=C2)C(=O)NCC3=CC(=NN3C4=CC(=CC=C4)Cl)C(F)(F)F
InChI
InChI=1S/C23H18ClF3N4O/c1-14(19-7-2-4-15-12-28-9-8-20(15)19)22(32)29-13-18-11-21(23(25,26)27)30-31(18)17-6-3-5-16(24)10-17/h2-12,14H,13H2,1H3,(H,29,32)
InChIKey
ZBOCDMVUEHZVGP-UHFFFAOYSA-N
Compound name
N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-isoquinolin-5-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

458.11212 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.11940 201.0
[M+Na]+ 481.10134 213.1
[M+NH4]+ 476.14594 205.2
[M+K]+ 497.07528 207.7
[M-H]- 457.10484 201.3
[M+Na-2H]- 479.08679 207.7
[M]+ 458.11157 202.9
[M]- 458.11267 202.9
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