CID 485886

Chembl301647

Structural Information

Molecular Formula
C16H14F2N4O
SMILES
C1=CC=NC(=C1)CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C16H14F2N4O/c17-12-4-5-14(15(18)7-12)16(23,9-22-11-19-10-21-22)8-13-3-1-2-6-20-13/h1-7,10-11,23H,8-9H2
InChIKey
VFIFNMAQGVZPFW-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1-pyridin-2-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.11356 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12084 171.6
[M+Na]+ 339.10278 180.3
[M-H]- 315.10628 172.5
[M+NH4]+ 334.14738 181.1
[M+K]+ 355.07672 173.6
[M+H-H2O]+ 299.11082 159.1
[M+HCOO]- 361.11176 186.7
[M+CH3COO]- 375.12741 180.8
[M+Na-2H]- 337.08823 175.8
[M]+ 316.11301 169.2
[M]- 316.11411 169.2
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

No patent data available for this compound.