CID 3007538

1-[1-(5-chloro-2-isobutoxy-phenyl)vinyl]-1,2,4-triazole

Structural Information

Molecular Formula

C₁₄H₁₆ClN₃O

SMILES

CC(C)COC1=C(C=C(C=C1)Cl)C(=C)N2C=NC=N2

InChI

InChI=1S/C14H16ClN3O/c1-10(2)7-19-14-5-4-12(15)6-13(14)11(3)18-9-16-8-17-18/h4-6,8-10H,3,7H2,1-2H3

InChIKey

XWSLVSWNJZLWMD-UHFFFAOYSA-N

Compound name

1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethenyl]-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 277.09818 Da
Monoisotopic Mass: 4.2
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]+	278.105456	162.6
[M+Na]+	300.087398	171.3
[M-H]-	276.090904	165.2
[M+NH4]+	295.132003	177.1
[M+K]+	316.061338	166.3
[M+H-H2O]+	260.095440	153.5
[M+HCOO]-	322.096381	177.4
[M+CH3COO]-	336.112031	198.9
[M+Na-2H]-	298.072846	163.7
[M]+	277.09763142	166.1
[M]-	277.09872858	166.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.