CID 75176211

1-{1-[(4-chlorophenyl)methyl]-1h-1,2,3-triazol-4-yl}ethan-1-one

Structural Information

Molecular Formula

C₁₁H₁₀ClN₃O

SMILES

CC(=O)C1=CN(N=N1)CC2=CC=C(C=C2)Cl

InChI

InChI=1S/C11H10ClN3O/c1-8(16)11-7-15(14-13-11)6-9-2-4-10(12)5-3-9/h2-5,7H,6H2,1H3

InChIKey

SRBRNDCAHLWKTL-UHFFFAOYSA-N

Compound name

1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 235.05124 Da
Monoisotopic Mass: 1.9
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]+	236.058516	149.2
[M+Na]+	258.040458	159.6
[M-H]-	234.043964	152.2
[M+NH4]+	253.085063	165.5
[M+K]+	274.014398	154.8
[M+H-H2O]+	218.048500	140.5
[M+HCOO]-	280.049441	166.0
[M+CH3COO]-	294.065091	189.2
[M+Na-2H]-	256.025906	153.0
[M]+	235.05069142	152.2
[M]-	235.05178858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.