CID 10085783

Simeconazole

Structural Information

Molecular Formula
C14H20FN3OSi
SMILES
C[Si](C)(C)CC(CN1C=NC=N1)(C2=CC=C(C=C2)F)O
InChI
InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3
InChIKey
YABFPHSQTSFWQB-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

16372
Patents

293.13596 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.14324 167.7
[M+Na]+ 316.12518 178.1
[M+NH4]+ 311.16978 173.0
[M+K]+ 332.09912 175.0
[M-H]- 292.12868 166.4
[M+Na-2H]- 314.11063 173.5
[M]+ 293.13541 168.7
[M]- 293.13651 168.7
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