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

28062
Patents

291.11383 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.