CID 5243233

Chembl3943624

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₂S

SMILES

CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=O)C3=CC=CS3

InChI

InChI=1S/C15H12N2O2S/c1-10-13(14(18)12-8-5-9-20-12)15(19)17(16-10)11-6-3-2-4-7-11/h2-9,16H,1H3

InChIKey

WUTYIAWYUSTMLA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 4
Patents: 284.06195 Da
Monoisotopic Mass: 3.4
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]+	285.06923	163.3
[M+Na]+	307.05117	175.0
[M-H]-	283.05467	171.6
[M+NH4]+	302.09577	180.3
[M+K]+	323.02511	169.4
[M+H-H2O]+	267.05921	156.3
[M+HCOO]-	329.06015	182.8
[M+CH3COO]-	343.07580	176.4
[M+Na-2H]-	305.03662	162.0
[M]+	284.06140	167.2
[M]-	284.06250	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe