CID 47472

Butoconazole

Structural Information

Molecular Formula

C₁₉H₁₇Cl₃N₂S

SMILES

C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl

InChI

InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2

InChIKey

SWLMUYACZKCSHZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 83
References: 20331
Patents: 410.0178 Da
Monoisotopic Mass: 6.4
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]+	411.02508	190.0
[M+Na]+	433.00702	199.4
[M-H]-	409.01052	195.4
[M+NH4]+	428.05162	201.9
[M+K]+	448.98096	190.8
[M+H-H2O]+	393.01506	181.7
[M+HCOO]-	455.01600	191.1
[M+CH3COO]-	469.03165	198.8
[M+Na-2H]-	430.99247	186.6
[M]+	410.01725	196.1
[M]-	410.01835	196.1

Literature stripe

literature stripe

Patent stripe

patents stripe