CID 67232

3h-pyrazol-3-one, 2-(2-ethylphenyl)-2,4-dihydro-5-methyl-

Structural Information

Molecular Formula

C₁₂H₁₄N₂O

SMILES

CCC1=CC=CC=C1N2C(=O)CC(=N2)C

InChI

InChI=1S/C12H14N2O/c1-3-10-6-4-5-7-11(10)14-12(15)8-9(2)13-14/h4-7H,3,8H2,1-2H3

InChIKey

HKFAMUCGCCUZMC-UHFFFAOYSA-N

Compound name

2-(2-ethylphenyl)-5-methyl-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 32
Patents: 202.11061 Da
Monoisotopic Mass: 2.1
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]+	203.11789	144.2
[M+Na]+	225.09983	153.7
[M-H]-	201.10333	148.8
[M+NH4]+	220.14443	162.8
[M+K]+	241.07377	150.3
[M+H-H2O]+	185.10787	136.4
[M+HCOO]-	247.10881	166.4
[M+CH3COO]-	261.12446	186.2
[M+Na-2H]-	223.08528	147.6
[M]+	202.11006	144.8
[M]-	202.11116	144.8

Literature stripe

literature stripe

Patent stripe

patents stripe