CID 158331

83223-83-0

Structural Information

Molecular Formula

C₁₂H₁₃Cl₂N₃O₂

SMILES

CC(C1=C(C=C(C=C1)Cl)Cl)(C(N2C=NC=N2)OC)O

InChI

InChI=1S/C12H13Cl2N3O2/c1-12(18,9-4-3-8(13)5-10(9)14)11(19-2)17-7-15-6-16-17/h3-7,11,18H,1-2H3

InChIKey

ZAIHDCVTOLNXJF-UHFFFAOYSA-N

Compound name

2-(2,4-dichlorophenyl)-1-methoxy-1-(1,2,4-triazol-1-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 773
Patents: 301.03848 Da
Monoisotopic Mass: 2.2
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]+	302.045756	163.7
[M+Na]+	324.027698	173.1
[M-H]-	300.031204	164.9
[M+NH4]+	319.072303	177.1
[M+K]+	340.001638	167.9
[M+H-H2O]+	284.035740	155.7
[M+HCOO]-	346.036681	171.8
[M+CH3COO]-	360.052331	197.3
[M+Na-2H]-	322.013146	166.6
[M]+	301.03793142	167.6
[M]-	301.03902858	167.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe