CID 134034

81886-51-3

Structural Information

Molecular Formula

C₁₃H₁₃FN₆O

SMILES

C1=CC(=CC=C1C(CN2C=NC=N2)(CN3C=NC=N3)O)F

InChI

InChI=1S/C13H13FN6O/c14-12-3-1-11(2-4-12)13(21,5-19-9-15-7-17-19)6-20-10-16-8-18-20/h1-4,7-10,21H,5-6H2

InChIKey

HUEOBFHUKGPCHO-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 288.1135 Da
Monoisotopic Mass: 0.4
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]+	289.12078	160.5
[M+Na]+	311.10272	172.8
[M+NH4]+	306.14732	164.9
[M+K]+	327.07666	171.9
[M-H]-	287.10622	159.7
[M+Na-2H]-	309.08817	169.2
[M]+	288.11295	161.8
[M]-	288.11405	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe