CID 49834265

Act-389949

Structural Information

Molecular Formula
C20H18F2N6O3
SMILES
CC1=CC(=CC=C1)C2=C(N=C(O2)C)C(=O)NC3=NN(N=C3)CC4=NC(=CO4)C(C)(F)F
InChI
InChI=1S/C20H18F2N6O3/c1-11-5-4-6-13(7-11)18-17(24-12(2)31-18)19(29)26-15-8-23-28(27-15)9-16-25-14(10-30-16)20(3,21)22/h4-8,10H,9H2,1-3H3,(H,26,27,29)
InChIKey
PBTWPEDVIMHJEO-UHFFFAOYSA-N
Compound name
N-[2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8
Patents

428.14084 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.14812 195.9
[M+Na]+ 451.13006 206.8
[M+NH4]+ 446.17466 198.1
[M+K]+ 467.10400 209.4
[M-H]- 427.13356 198.4
[M+Na-2H]- 449.11551 201.3
[M]+ 428.14029 197.9
[M]- 428.14139 197.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe