CID 71238636

Schembl14659852

Structural Information

Molecular Formula
C20H18ClF3N4O2
SMILES
CC(C1=CN=C(C=C1)CO)C(=O)NCC2=CC(=NN2C3=CC(=CC=C3)Cl)C(F)(F)F
InChI
InChI=1S/C20H18ClF3N4O2/c1-12(13-5-6-15(11-29)25-9-13)19(30)26-10-17-8-18(20(22,23)24)27-28(17)16-4-2-3-14(21)7-16/h2-9,12,29H,10-11H2,1H3,(H,26,30)
InChIKey
BPOYGEDVQYUUIM-UHFFFAOYSA-N
Compound name
N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[6-(hydroxymethyl)pyridin-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

438.10703 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11431 196.5
[M+Na]+ 461.09625 205.6
[M+NH4]+ 456.14085 199.1
[M+K]+ 477.07019 202.4
[M-H]- 437.09975 194.6
[M+Na-2H]- 459.08170 201.0
[M]+ 438.10648 197.1
[M]- 438.10758 197.1
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