CID 201234

5677-84-9

Structural Information

Molecular Formula

C₁₂H₁₄N₂O

SMILES

CC1=C(N(N(C1=O)C2=CC=CC=C2)C)C

InChI

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

InChIKey

QICABJKBSHCINA-UHFFFAOYSA-N

Compound name

1,4,5-trimethyl-2-phenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 51
Patents: 202.11061 Da
Monoisotopic Mass: 1.0
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]+	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