CID 139595629

2639433-74-0

Structural Information

Molecular Formula

C₁₄H₁₅Cl₂N₃O₂

SMILES

C1CC1(C(CC2=C(C=CC=C2Cl)O)(CN3C=NC=N3)O)Cl

InChI

InChI=1S/C14H15Cl2N3O2/c15-11-2-1-3-12(20)10(11)6-14(21,13(16)4-5-13)7-19-9-17-8-18-19/h1-3,8-9,20-21H,4-7H2

InChIKey

JQRBOBUTGZOYBJ-UHFFFAOYSA-N

Compound name

3-chloro-2-[2-(1-chlorocyclopropyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]phenol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 327.05414 Da
Monoisotopic Mass: 2.3
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]+	328.061416	170.2
[M+Na]+	350.043358	180.5
[M-H]-	326.046864	173.2
[M+NH4]+	345.087963	179.0
[M+K]+	366.017298	173.4
[M+H-H2O]+	310.051400	162.8
[M+HCOO]-	372.052341	177.9
[M+CH3COO]-	386.067991	179.5
[M+Na-2H]-	348.028806	173.9
[M]+	327.05359142	174.6
[M]-	327.05468858	174.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.