CID 11503420

Chembl204831

Structural Information

Molecular Formula
C19H18BrF3N4O
SMILES
CN(CC1=C(C=C(C=C1)F)Br)CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C19H18BrF3N4O/c1-26(8-13-2-3-14(21)6-17(13)20)9-19(28,10-27-12-24-11-25-27)16-5-4-15(22)7-18(16)23/h2-7,11-12,28H,8-10H2,1H3
InChIKey
WHCSMDBTXMFLHZ-UHFFFAOYSA-N
Compound name
1-[(2-bromo-4-fluorophenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.0616 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.06888 199.4
[M+Na]+ 477.05082 210.2
[M-H]- 453.05432 204.5
[M+NH4]+ 472.09542 209.7
[M+K]+ 493.02476 196.4
[M+H-H2O]+ 437.05886 193.2
[M+HCOO]- 499.05980 213.4
[M+CH3COO]- 513.07545 228.5
[M+Na-2H]- 475.03627 200.8
[M]+ 454.06105 216.4
[M]- 454.06215 216.4
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.