CID 214356

Fosfluconazole

Structural Information

Molecular Formula
C13H13F2N6O4P
SMILES
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)OP(=O)(O)O
InChI
InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)
InChIKey
GHJWNRRCRIGGIO-UHFFFAOYSA-N
Compound name
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

30
References

816
Patents

386.0704 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.077676 181.5
[M+Na]+ 409.059618 189.3
[M-H]- 385.063124 179.3
[M+NH4]+ 404.104223 186.6
[M+K]+ 425.033558 185.7
[M+H-H2O]+ 369.067660 167.2
[M+HCOO]- 431.068601 199.0
[M+CH3COO]- 445.084251 209.8
[M+Na-2H]- 407.045066 182.6
[M]+ 386.06985142 182.0
[M]- 386.07094858 182.0
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