CID 91854

56430-08-1

Structural Information

Molecular Formula

C₁₂H₁₄N₂O

SMILES

CC1=CC=C(C=C1)N2C(=O)C=C(N2C)C

InChI

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

InChIKey

CSVSLJZHBKTVNT-UHFFFAOYSA-N

Compound name

1,5-dimethyl-2-(4-methylphenyl)pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 202.11061 Da
Monoisotopic Mass: 0.7
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	142.4
[M+Na]+	225.09983	154.0
[M-H]-	201.10333	147.8
[M+NH4]+	220.14443	161.6
[M+K]+	241.07377	150.4
[M+H-H2O]+	185.10787	135.0
[M+HCOO]-	247.10881	166.1
[M+CH3COO]-	261.12446	187.1
[M+Na-2H]-	223.08528	146.2
[M]+	202.11006	145.0
[M]-	202.11116	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe