CID 12246016

36916-19-5

Structural Information

Molecular Formula

C₁₆H₁₂ClN₃O

SMILES

CC1=NN=CN1C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3

InChI

InChI=1S/C16H12ClN3O/c1-11-19-18-10-20(11)15-8-7-13(17)9-14(15)16(21)12-5-3-2-4-6-12/h2-10H,1H3

InChIKey

VUIFLGOWWHHEKJ-UHFFFAOYSA-N

Compound name

[5-chloro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 22
Patents: 297.0669 Da
Monoisotopic Mass: 3.5
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]+	298.074176	166.6
[M+Na]+	320.056118	176.9
[M-H]-	296.059624	172.8
[M+NH4]+	315.100723	180.0
[M+K]+	336.030058	170.2
[M+H-H2O]+	280.064160	156.4
[M+HCOO]-	342.065101	182.9
[M+CH3COO]-	356.080751	178.2
[M+Na-2H]-	318.041566	169.2
[M]+	297.06635142	169.3
[M]-	297.06744858	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe