CID 6436604

Uniconazole

Structural Information

Molecular Formula

C₁₅H₁₈ClN₃O

SMILES

CC(C)(C)C(/C(=C\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O

InChI

InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+

InChIKey

YNWVFADWVLCOPU-MDWZMJQESA-N

Compound name

(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 95
References: 27029
Patents: 291.11383 Da
Monoisotopic Mass: 3.6
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]+	292.12111	168.5
[M+Na]+	314.10305	176.0
[M-H]-	290.10655	169.9
[M+NH4]+	309.14765	181.9
[M+K]+	330.07699	170.5
[M+H-H2O]+	274.11109	160.1
[M+HCOO]-	336.11203	180.0
[M+CH3COO]-	350.12768	197.2
[M+Na-2H]-	312.08850	170.3
[M]+	291.11328	169.6
[M]-	291.11438	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe