CID 70816331

Schembl12982663

Structural Information

Molecular Formula
C25H27F4N3O2
SMILES
CC(C)C1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)CNC(=O)C(C)C3=CC(=C(C=C3)CCO)F
InChI
InChI=1S/C25H27F4N3O2/c1-15(2)18-5-4-6-20(11-18)32-21(13-23(31-32)25(27,28)29)14-30-24(34)16(3)19-8-7-17(9-10-33)22(26)12-19/h4-8,11-13,15-16,33H,9-10,14H2,1-3H3,(H,30,34)
InChIKey
VKEXSUFTMBHDFU-UHFFFAOYSA-N
Compound name
2-[3-fluoro-4-(2-hydroxyethyl)phenyl]-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

477.20395 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.21123 214.1
[M+Na]+ 500.19317 220.0
[M-H]- 476.19667 215.2
[M+NH4]+ 495.23777 220.0
[M+K]+ 516.16711 213.2
[M+H-H2O]+ 460.20121 200.8
[M+HCOO]- 522.20215 225.3
[M+CH3COO]- 536.21780 239.6
[M+Na-2H]- 498.17862 208.2
[M]+ 477.20340 211.0
[M]- 477.20450 211.0
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