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 206.1
[M+Na]+ 481.10134 215.7
[M-H]- 457.10484 209.5
[M+NH4]+ 476.14594 213.7
[M+K]+ 497.07528 206.6
[M+H-H2O]+ 441.10938 192.5
[M+HCOO]- 503.11032 216.3
[M+CH3COO]- 517.12597 213.7
[M+Na-2H]- 479.08679 207.1
[M]+ 458.11157 207.3
[M]- 458.11267 207.3
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