CID 177546107

2-dechloro-desdioxolane difenoconazole

Structural Information

Molecular Formula

C₁₆H₁₄ClN₃O

SMILES

C1=CC=C(C=C1)OC2=CC(=C(C=C2)CCN3C=NC=N3)Cl

InChI

InChI=1S/C16H14ClN3O/c17-16-10-15(21-14-4-2-1-3-5-14)7-6-13(16)8-9-20-12-18-11-19-20/h1-7,10-12H,8-9H2

InChIKey

WBZYVDBSFXDGGJ-UHFFFAOYSA-N

Compound name

1-[2-(2-chloro-4-phenoxyphenyl)ethyl]-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 299.08255 Da
Monoisotopic Mass: 4.1
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]+	300.089826	167.1
[M+Na]+	322.071768	176.5
[M-H]-	298.075274	172.7
[M+NH4]+	317.116373	180.3
[M+K]+	338.045708	169.9
[M+H-H2O]+	282.079810	156.3
[M+HCOO]-	344.080751	184.2
[M+CH3COO]-	358.096401	178.4
[M+Na-2H]-	320.057216	171.5
[M]+	299.08200142	170.6
[M]-	299.08309858	170.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.