CID 485891

2-(2,4-difluorophenyl)-1,1-difluoro-1-(5-nitro(2-furyl))-3-(1,2,4-triazolyl)propan-2-ol

Structural Information

Molecular Formula
C15H10F4N4O4
SMILES
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(C(C3=CC=C(O3)[N+](=O)[O-])(F)F)O
InChI
InChI=1S/C15H10F4N4O4/c16-9-1-2-10(11(17)5-9)14(24,6-22-8-20-7-21-22)15(18,19)12-3-4-13(27-12)23(25)26/h1-5,7-8,24H,6H2
InChIKey
YXNUKEQMFKIRGV-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1,1-difluoro-1-(5-nitrofuran-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

386.0638 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.07108 175.4
[M+Na]+ 409.05302 184.0
[M-H]- 385.05652 177.9
[M+NH4]+ 404.09762 183.3
[M+K]+ 425.02696 176.3
[M+H-H2O]+ 369.06106 168.3
[M+HCOO]- 431.06200 191.2
[M+CH3COO]- 445.07765 207.0
[M+Na-2H]- 407.03847 182.6
[M]+ 386.06325 172.4
[M]- 386.06435 172.4
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.