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

3
Annotation Hits: 7
References: 24182
Patents: 293.13596 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	294.14324	168.6
[M+Na]+	316.12518	175.9
[M-H]-	292.12868	168.7
[M+NH4]+	311.16978	181.6
[M+K]+	332.09912	171.6
[M+H-H2O]+	276.13322	159.2
[M+HCOO]-	338.13416	183.7
[M+CH3COO]-	352.14981	197.3
[M+Na-2H]-	314.11063	173.2
[M]+	293.13541	168.1
[M]-	293.13651	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe