CID 18975621

191657-82-6

Structural Information

Molecular Formula

C₁₀H₁₀N₂O

SMILES

CC1=CC=CC=C1N2CC(=O)C=N2

InChI

InChI=1S/C10H10N2O/c1-8-4-2-3-5-10(8)12-7-9(13)6-11-12/h2-6H,7H2,1H3

InChIKey

KSERRKHXGOTZIK-UHFFFAOYSA-N

Compound name

2-(2-methylphenyl)-3H-pyrazol-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 174.07932 Da
Monoisotopic Mass: 1.9
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]+	175.086596	135.2
[M+Na]+	197.068538	144.7
[M-H]-	173.072044	139.7
[M+NH4]+	192.113143	154.7
[M+K]+	213.042478	141.9
[M+H-H2O]+	157.076580	127.5
[M+HCOO]-	219.077521	158.1
[M+CH3COO]-	233.093171	179.0
[M+Na-2H]-	195.053986	140.4
[M]+	174.07877142	134.8
[M]-	174.07986858	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe