CID 3021811

1-acetyl-5-phenyl-2-pyrazoline

Structural Information

Molecular Formula

C₁₁H₁₂N₂O

SMILES

CC(=O)N1C(CC=N1)C2=CC=CC=C2

InChI

InChI=1S/C11H12N2O/c1-9(14)13-11(7-8-12-13)10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3

InChIKey

MGXAJRRGCIWETG-UHFFFAOYSA-N

Compound name

1-(3-phenyl-3,4-dihydropyrazol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 188.09496 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]+	189.10224	140.6
[M+Na]+	211.08418	148.4
[M-H]-	187.08768	144.7
[M+NH4]+	206.12878	159.2
[M+K]+	227.05812	145.9
[M+H-H2O]+	171.09222	132.5
[M+HCOO]-	233.09316	162.1
[M+CH3COO]-	247.10881	181.1
[M+Na-2H]-	209.06963	144.7
[M]+	188.09441	139.4
[M]-	188.09551	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe