CID 3050487

Brn 0614226

Structural Information

Molecular Formula

C₁₁H₁₀ClN₃O

SMILES

CC1=NC(=NN1C(=O)C)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C11H10ClN3O/c1-7-13-11(14-15(7)8(2)16)9-3-5-10(12)6-4-9/h3-6H,1-2H3

InChIKey

PJZJQGCCUDQKRG-UHFFFAOYSA-N

Compound name

1-[3-(4-chlorophenyl)-5-methyl-1,2,4-triazol-1-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 235.05124 Da
Monoisotopic Mass: 2.6
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	149.4
[M+Na]+	258.040458	160.8
[M-H]-	234.043964	152.8
[M+NH4]+	253.085063	166.1
[M+K]+	274.014398	156.0
[M+H-H2O]+	218.048500	141.1
[M+HCOO]-	280.049441	166.2
[M+CH3COO]-	294.065091	189.7
[M+Na-2H]-	256.025906	152.4
[M]+	235.05069142	152.7
[M]-	235.05178858	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe