CID 167461

Orconazole nitrate

Structural Information

Molecular Formula

C₁₈H₁₅Cl₃N₂O

SMILES

C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=CC=C(C=C3)Cl)Cl

InChI

InChI=1S/C18H15Cl3N2O/c19-14-6-4-13(5-7-14)18(10-23-9-8-22-12-23)24-11-15-16(20)2-1-3-17(15)21/h1-9,12,18H,10-11H2

InChIKey

PBNSEYNKZBMLLY-UHFFFAOYSA-N

Compound name

1-[2-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 691
Patents: 380.025 Da
Monoisotopic Mass: 4.7
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]+	381.032276	184.0
[M+Na]+	403.014218	193.2
[M-H]-	379.017724	188.8
[M+NH4]+	398.058823	196.0
[M+K]+	418.988158	185.4
[M+H-H2O]+	363.022260	174.4
[M+HCOO]-	425.023201	190.0
[M+CH3COO]-	439.038851	193.3
[M+Na-2H]-	400.999666	183.6
[M]+	380.02445142	189.0
[M]-	380.02554858	189.0

Literature stripe

literature stripe

Patent stripe

patents stripe