CID 11546372

Chembl382699

Structural Information

Molecular Formula
C20H19F5N4O
SMILES
CN(CC1=CC=C(C=C1)C(F)(F)F)CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C20H19F5N4O/c1-28(9-14-2-4-15(5-3-14)20(23,24)25)10-19(30,11-29-13-26-12-27-29)17-7-6-16(21)8-18(17)22/h2-8,12-13,30H,9-11H2,1H3
InChIKey
GUUAOTGRAGARIQ-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.1479 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15518 196.8
[M+Na]+ 449.13712 204.4
[M-H]- 425.14062 196.7
[M+NH4]+ 444.18172 203.8
[M+K]+ 465.11106 197.8
[M+H-H2O]+ 409.14516 182.0
[M+HCOO]- 471.14610 208.7
[M+CH3COO]- 485.16175 228.4
[M+Na-2H]- 447.12257 197.7
[M]+ 426.14735 192.3
[M]- 426.14845 192.3
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

No patent data available for this compound.