CID 489181

Efinaconazole

Structural Information

Molecular Formula
C18H22F2N4O
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCC(=C)CC3
InChI
InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1
InChIKey
NFEZZTICAUWDHU-RDTXWAMCSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

146
References

2314
Patents

348.17618 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.18346 184.2
[M+Na]+ 371.16540 193.4
[M+NH4]+ 366.21000 188.1
[M+K]+ 387.13934 190.1
[M-H]- 347.16890 182.9
[M+Na-2H]- 369.15085 188.5
[M]+ 348.17563 184.7
[M]- 348.17673 184.7
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