CID 687184

146271-26-3

Structural Information

Molecular Formula

C₁₇H₁₃ClN₂O₂

SMILES

CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C17H13ClN2O2/c1-11-15(16(21)12-7-9-13(18)10-8-12)17(22)20(19-11)14-5-3-2-4-6-14/h2-10,19H,1H3

InChIKey

BSNYIJBRSZUYFC-UHFFFAOYSA-N

Compound name

4-(4-chlorobenzoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 4
Patents: 312.06656 Da
Monoisotopic Mass: 4.0
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]+	313.07384	169.8
[M+Na]+	335.05578	180.3
[M-H]-	311.05928	176.5
[M+NH4]+	330.10038	183.6
[M+K]+	351.02972	172.9
[M+H-H2O]+	295.06382	161.1
[M+HCOO]-	357.06476	186.1
[M+CH3COO]-	371.08041	181.4
[M+Na-2H]-	333.04123	170.8
[M]+	312.06601	171.8
[M]-	312.06711	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe